618446-06-3|7-Amino-4,4-dimethyl-3,4-dihydro-1,8-naphthyridin-2(1H)-one| Ambeed

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Quality Control of [ 618446-06-3 ] Purity: 95% SDS Specification

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Product Details of [ 618446-06-3 ]

CAS No. :	618446-06-3
Formula :	C₁₀H₁₃N₃O
M.W :	191.23
SMILES Code :	O=C1NC2=C(C=CC(N)=N2)C(C)(C)C1
MDL No. :	MFCD18260323
InChI Key :	HMUJIYFWDVBGMW-UHFFFAOYSA-N
Pubchem ID :	21073906

Safety of [ 618446-06-3 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302
Precautionary Statements:	P280-P305+P351+P338

Computational Chemistry of [ 618446-06-3 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	6
Fraction Csp3	0.4
Num. rotatable bonds	0
Num. H-bond acceptors	2.0
Num. H-bond donors	2.0
Molar Refractivity	58.24
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	68.01 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.46
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.86
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.72
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.1
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.31
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.09

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.88
Solubility	2.49 mg/ml ; 0.013 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.87
Solubility	2.57 mg/ml ; 0.0134 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.2
Solubility	0.12 mg/ml ; 0.000628 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.86 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.15

Application In Synthesis of [ 618446-06-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 618446-06-3 ]

[ 618446-06-3 ] Synthesis Path-Downstream 1~10

1
3-methyl-but-2-enoic acid (6-amino-pyridin-2-yl)-amide [ No CAS ]
[ 618446-06-3 ]

Yield	Reaction Conditions	Operation in experiment
63%	With aluminum (III) chloride; methanesulfonic acid; In dichloromethane; at 20℃;Inert atmosphere;	Under a nitrogen atmosphere, MeSC^H (2.85 g, 30.0 mmol, 3.0 eq) was added to the solution of N-(6-aminopyridin-2-y.)-3-methylbut-2-enamide (118; 1.91 g, 10.0 mmol, 1.0eq)in20mL of dry dichloromethane while maintaining the temperature below 20C. The above mixture was added dropwise to the suspension of AICI3 (10.7 g, 80.0 mmol, 8.0 eq) in 60 mL of dry DCM and controlled to maintain the temperature below 10 C. After addition, the reaction mixture was stirred at ambient temperature for overnight. Ice-water (100 mL) was added to the reaction mixture, stirred for 10 min and basified with aqueous NaOH (2N) to pH = 8-10. The aqueous layer was extracted with DCM/MeOH (100:10 ) (2*50 mL), the combined organic layers were washed with water and brine and evaporated under reduced pressure to give a crude residue.The crude product was triturated in ethyl acetate/petroleum ether = 1 : 1 to give a white solid of 7- amino-4,4-dimethyl-3,4-dihydro-l,8-naphthyridin-2(lH)-one (119; 1.25 g, 63%). MS (ESI) calcd for C10H13N3O: 191.23.
	With 2-aminopyridine; aluminum (III) chloride; In chlorobenzene; at 120℃; for 12h;	To a mixture of aminopyridine (1.12 g, 5.833 mmol) and A1C13(3.11 g, 0.023 mol) was added chlorobenzene (10.0 mL) in asealed vessel under Ar. The reaction was sealed and heatedto 120 C for 12 h. The reaction mixture was cooled to RTand the mixture was poured over ice/HCl mixture andextracted with EtOAc (3 x 50.0 mL). The aqueous layer wasneutralized via addition of solid NaHC03 and extracted withEtOAc (5 x 50 mL). Combined organic layers were dried overNa2S04 and evaporated to dryness to yield crude compound.Chromatography (Silica gel, CH2Cl2:MeOH, 99:1) yielded purenaphthyridin.
	With aluminum (III) chloride; In chlorobenzene; at 120℃; for 12h;	To a mixture of aminopyridine (1.12 g, 5.833 mmol) and AlCl3 (3.11 g, 0.023 mol) was added chlorobenzene (10.0 mL) in a sealed vessel under Ar. The reaction was sealed and heated to 120 C. for 12 h. The reaction mixture was cooled to RT and the mixture was poured over ice/HCl mixture and extracted with EtOAc (350.0 mL). The aqueous layer was neutralized via addition of solid NaHCO3 and extracted with EtOAc (550 mL). Combined organic layers were dried over Na2SO4 and evaporated to dryness to yield crude compound. Chromatography (Silica gel, CH2Cl2:MeOH, 99:1) yielded pure naphthyridin.

References: [1]Patent: WO2011/59839,2011,A1 .Location in patent: Page/Page column 120-121.
[2]Patent: WO2006/12374,2006,A1 .Location in patent: Page/Page column 182-183.
[3]Patent: US2003/225106,2003,A1 .Location in patent: Page 86; 91.

2
[ 618446-06-3 ]
[ 846035-55-0 ]

Yield	Reaction Conditions	Operation in experiment
92%	With pyridine; hydrogen fluoride; sodium nitrite; In acetonitrile; at -42 - 0℃; for 2h;	7-Fluoro-4,4-dimethyI-3,4-dihydro-lH-[l,8]naphthyridin-2-one; 7-Fluoro-4,4-dimethyl-3,4-dihydro-lH-[l,8]naphthyridin-2-one, was produced as follows: HF-pyridine (100 mL) was cooled to -42 0C in a 1000 mL HDPE bottle using an CH3CN dry ice bath. While stirring vigorously, 7-amino-4,4-dimethyl-3,4- dihydro-lH-[l,8]naphthyridin-2-one (24.6 g, 0.129 mol) was added portionwise to control the exotherm. After the addition, NaNO2 (8.9 g, 0.1291 mol) was added portionwise. Significant exotherms were observed for both additions. The reaction mixture was then allowed to warm to 0 0C and stir for 2 h. The reaction mixture was quenched into a 4 L high density polyethylene (HDPE) bottle full of ice. The aqueous slurry was then neutralized using 2 N KOH. The resulting aqueous solution was extracted 3 times with CH2Cl2. The organic layers were dried over Na2SO4, filtered and concentrated to dryness. Excess pyridine was azeotroped with heptane. The product was dried under vacuum (2 mm Hg) for 3 h. The resulting product, 7-fluoro-4,4- dimethyl-3,4-dihydro-lH-[l,8]naphthyridin-2-one, was in the form of a white powder (23.06 g, 0.119 mol, 92%). MS: APCI: M+l: 195.1 (Exact Mass: 194.09).

References: [1]Patent: WO2006/90272,2006,A1 .Location in patent: Page/Page column 33.

3
[ 846035-54-9 ]
[ 618446-06-3 ]

Yield	Reaction Conditions	Operation in experiment
46%		EXAMPLE 47-Amino-4,4-dimethyl-3,4-dihydro-lH-[l,8]naphthyridin-2-one; 7-Amino-4,4-dimethyl-3,4-dihydro-lH-[l,8]naphthyridin-2-one, was produced as follows: 3-Methyl-but-3-enoic acid (6-amino-pyridin-2-yl)-amide (49.2 g, 0.26 mol) was dissolved in 500 mL CH2Cl2 in a 1000 mL 3-neck flask equipped with mechanical stirring, a 125 mL addition funnel and a thermal couple. While stirring, MeSO3H (50 mL, 0.78 mol) was added to the flask dropwise. The exotherm upon addition was controlled to maintain a temperature <20 0C by an ice/water bath. The mixture was allowed to stir for 15 minutes. AlCl3 (274 g, 2.08 mol) was suspended in 1500 mL CH2Cl2 in a 5 L 4-neck flask equipped with mechanical stirring, 1000 mL addition funnel, N2 line and a thermal couple. To this suspension, the amide solution was added dropwise. The exotherm from the addition was again controlled to maintain a temperature <200C with an ice/water bath. The reaction was allowed to warm to room temperature and stir overnight. The reaction had consumed all the beta gamma unsaturated isomer and was deemed complete. The reaction mixture was slowly added to ice as an inverse quench. The quenched mixture was brought to pH 8-10 with 2 N KOH. The salts precipitated out of solution and saturated the aqueous phase. The suspension was transferred to a separatory funnel and extracted twice with 100:8:1 CH2C^EtORNH4OH. The organic layers were combined, dried over Na2SO4, filtered and concentrated to a crude solid. The solid was triturated with EtOAc and filtered. The resulting solid was 7-Amino-4,4-dimethyl-3,4-dihydro-lH-[l,8]naphthyridin-2-one (22.4 g, 0.117 mol, 46%). MS: APCI: M+l: 192.2 (Exact Mass: 191.11). EPO <DP n="35"/>

References: [1]Patent: WO2006/90272,2006,A1 .Location in patent: Page/Page column 32.

4
[ 3350-78-5 ]
[ 618446-06-3 ]

References: [1]Patent: WO2011/59839,2011,A1 .

5
[ 141-86-6 ]
[ 618446-06-3 ]

References: [1]Patent: WO2011/59839,2011,A1 .

6
[ 618446-06-3 ]
[ 1303588-33-1 ]

Yield	Reaction Conditions	Operation in experiment
50%		To a mixture of 7-amino-4,4-dimethyl-3,4-dihydro-l,8-naphthyridin-2(l H)-one (119; 191 mg, 1.0 mmol, 1.0 eq) in 2 mL of concentrated hydrochloric acid at 0C was added a solution of NaN02 in water (386 mg/0.5 mL). After stirring for 30 min, powdered CuCl (150 mg, 1.5 mmol) was added to the above mixture and stirred for 2 hours. Water (5 mL) was added to the reaction mixture and the pH adjusted to -9-10 with NH4OH and then extracted with ethyl acetate (2*). The combined organic layers were washed with water, brine, and concentrated in vacuo to provide a yellow solid. The crude material was loaded onto a silica gel flash column using ethyl acetate/petroleum ether = 10:1 as eluent to afford a yellow solid of 7-chloro-4,4- dimethyl-3,4-dihydro-l,8-naphthyridin-2(lH)-one (120; 105 mg, 50%). MS (ESI) calcd for CioHuCIN20: 210.06.

References: [1]Patent: WO2011/59839,2011,A1 .Location in patent: Page/Page column 121.

7
[ 618446-06-3 ]
[ 1303588-34-2 ]

References: [1]Patent: WO2011/59839,2011,A1 .

8
[ 618446-06-3 ]
[ 1303588-35-3 ]

References: [1]Patent: WO2011/59839,2011,A1 .

9
[ 618446-06-3 ]
[ 1303586-95-9 ]

References: [1]Patent: WO2011/59839,2011,A1 .

10
[ 618446-06-3 ]
[ 1303587-03-2 ]

References: [1]Patent: WO2011/59839,2011,A1 .

Historical Records

Technical Information

• Acyl Group Substitution • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Hydride Reductions • Lawesson's Reagent • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Amines • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

Related Functional Groups of
[ 618446-06-3 ]

Amides

A545020 [884049-52-9]

Spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridin]-2'(1'H)-one

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A162993 [1931-44-8]

7-Amino-1,8-naphthyridin-2(8H)-one

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A151645 [5654-95-5]

1H-Pyrrolo[2,3-b]pyridine-2,3-dione

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A179332 [54221-95-3]

2-Acetylaminoisonicotinic acid

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A197251 [174610-11-8]

N-(1H-Pyrrolo[2,3-c]pyridin-5-yl)acetamide

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Amines

A162993 [1931-44-8]

7-Amino-1,8-naphthyridin-2(8H)-one

Similarity: 0.79

A494664 [332883-10-0]

5,6,7,8-Tetrahydro-1,8-naphthyridine-2-methanamine

Similarity: 0.67

A179332 [54221-95-3]

2-Acetylaminoisonicotinic acid

Similarity: 0.65

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Similarity: 0.65

A460590 [1018441-16-1]

N-Methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

Similarity: 0.63

Related Parent Nucleus of
[ 618446-06-3 ]

Other Aromatic Heterocycles

A545020 [884049-52-9]

Spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridin]-2'(1'H)-one

Similarity: 0.84

A151645 [5654-95-5]

1H-Pyrrolo[2,3-b]pyridine-2,3-dione

Similarity: 0.72

A494664 [332883-10-0]

5,6,7,8-Tetrahydro-1,8-naphthyridine-2-methanamine

Similarity: 0.67

A112315 [445490-61-9]

5,6,7,8-Tetrahydro-1,8-naphthyridin-2-acetic acid

Similarity: 0.66

A197251 [174610-11-8]

N-(1H-Pyrrolo[2,3-c]pyridin-5-yl)acetamide

Similarity: 0.65

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P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 618446-06-3

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