76196-79-7|Ethyl 6-cyanonicotinate| Ambeed

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Quality Control of [ 76196-79-7 ] Purity: 97% SDS Specification

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Product Details of [ 76196-79-7 ]

CAS No. :	76196-79-7
Formula :	C₉H₈N₂O₂
M.W :	176.17
SMILES Code :	O=C(OCC)C1=CN=C(C#N)C=C1
MDL No. :	MFCD06637534
InChI Key :	OAUYNMCBOPUJCL-UHFFFAOYSA-N
Pubchem ID :	13415155

Safety of [ 76196-79-7 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 76196-79-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	6
Fraction Csp3	0.22
Num. rotatable bonds	3
Num. H-bond acceptors	4.0
Num. H-bond donors	0.0
Molar Refractivity	45.04
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	62.98 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.84
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	1.12
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.13
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.	0.04
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	1.51
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.13

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.78
Solubility	2.91 mg/ml ; 0.0165 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.	-2.04
Solubility	1.62 mg/ml ; 0.0092 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	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	-2.59
Solubility	0.454 mg/ml ; 0.00258 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	Yes
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	Yes
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.	-6.58 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)	1.9

Application In Synthesis of [ 76196-79-7 ]

* 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 [ 76196-79-7 ]

[ 76196-79-7 ] Synthesis Path-Downstream 1~14

1
[ 14906-63-9 ]
[ 7677-24-9 ]
[ 76196-79-7 ]
[ 75358-90-6 ]

Yield	Reaction Conditions	Operation in experiment
5.7 g; 3.5 g		[0141] To a solution of 3-ethoxycarbonylpyridine N-oxide in 330 mL of DCM were added trimethylsilyl cyanide (TMSCN) (1 1.0 g, 65.9 mmol, 1.0 eq) and dimethylcarbamoyl chloride (7.1 g, 65.9 mmol, 1.0 eq) and the reaction mixture was stirred at rt for 2 days. Then 10% K2C03 was slowly added to make the reaction mixture basic.Organic layer was separated, dried and evaporated to provide the crude, which was purified by column chromatography to provide compounds A (5.7 g) and B (3.5 g).
5.7 g; 3.5 g	With potassium carbonate; N,N-Dimethylcarbamoyl chloride; In dichloromethane; at 20℃; for 48.0h;	[0248] To a solution of 3-ethoxycarbonylpyridine N-oxide in 330 mL of DCM were added trimethylsilyl cyanide (TMSCN) (11.0 g, 65.9 mmol, 1.0 eq) and dimethylcarbamoyl chloride(7.1 g, 65.9 mmol, 1.0 eq) and the reaction mixture was stirred at rt for 2 days. Then 10% K2C03 was slowly added to make the reaction mixture basic. Organic layer was separated, dried and evaporated to provide the crude, which was purified by column chromatography to provide compounds A (5.7 g) and B (3.5 g).
5.7 g; 3.5 g	With N,N-Dimethylcarbamoyl chloride; In dichloromethane; at 20℃; for 48.0h;	To a solution of 3-ethoxycarbonylpyridine N-oxide in 330 mE of DCM were added trimethylsilyl cyanide (TMSCN) (11.0 g, 65.9 mmol, 1.0 eq) and dimethylcarbamoyl chloride (7.1 g, 65.9 mmol, 1.0 eq) and the reaction mixture was stirred at it for 2 days. Then 10% K2C03 was slowly added to make the reaction mixture basic. Organic layer was separated, dried and evaporated to provide the crude, which was purified by column chromatography to provide compounds A (5.7 g) and B (3.5 g).

References: [1]Chemical and pharmaceutical bulletin,1985,vol. 33,p. 565 - 571.
[2]Patent: WO2013/102142,2013,A1 .Location in patent: Paragraph 0141.
[3]Patent: WO2013/102145,2013,A1 .Location in patent: Paragraph 0247.
[4]Patent: US2015/344483,2015,A1 .Location in patent: Paragraph 0474; 0475.

2
[ 76196-79-7 ]
6-Aminomethyl-nicotinic acid ethyl ester; hydrochloride [ No CAS ]

References: [1]Chemical and pharmaceutical bulletin,1980,vol. 28,p. 1408 - 1414.

3
[ 151-50-8 ]
3-ethoxycarbonyl-1-methoxy-pyridinium-methyl sulfate [ No CAS ]
[ 76196-79-7 ]

References: [1]Chemical and pharmaceutical bulletin,1959,vol. 7,p. 930,933.

4
[ 151-50-8 ]
3-ethoxycarbonyl-1-methoxy-pyridinium-methyl sulfate [ No CAS ]
[ 97316-51-3 ]
[ 76196-79-7 ]

References: [1]Chemical and pharmaceutical bulletin,1959,vol. 7,p. 930,933.

5
[ 64-17-5 ]
[ 7732-18-5 ]
[ 151-50-8 ]
[ 145432-77-5 ]
[ 97316-51-3 ]
[ 76196-79-7 ]

References: [1]Chemical and pharmaceutical bulletin,1959,vol. 7,p. 930,933.

6
[ 614-18-6 ]
[ 151-50-8 ]
[ 76196-79-7 ]

References: [1]Synthesis,2005,p. 993 - 997.

7
[ 76196-79-7 ]
[ 76196-67-3 ]

References: [1]Chemical and pharmaceutical bulletin,1980,vol. 28,p. 1408 - 1414.

8
[ 614-18-6 ]
[ 76196-79-7 ]

References: [1]Patent: WO2013/102142,2013,A1 .

9
[ 76196-79-7 ]
[ 1446321-37-4 ]

References: [1]Patent: WO2013/102142,2013,A1 .

10
[ 76196-79-7 ]
[ 1189434-55-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; palladium 10% on activated carbon; hydrogen; In ethanol; water; for 12.0h;Inert atmosphere;	[0148] To a solution of <strong>[76196-79-7]ethyl 6-cyano-3-pyridinecarboxylate</strong> (3.75 g) and cone. HCl (7.5 mL) in 225 mL ethanol was added 10% Pd/C (wet, 375 mg) and the reaction mixture was hydrogenated using hydrogen balloon and stirred for 12 h. Solution was filtered through celite and ethanol was evaporated to give ethyl 6-(aminomethyl)-3-pyridinecarboxylate HCl as a white solid, which was used in the next step without further purification.

References: [1]Patent: WO2013/102142,2013,A1 .Location in patent: Paragraph 0148.

11
[ 76196-79-7 ]
[ 256935-75-8 ]

References: [1]Patent: WO2013/102142,2013,A1 .

12
[ 76196-79-7 ]
[ 1225209-79-9 ]

References: [1]Patent: WO2013/102142,2013,A1 .

13
[ 76196-79-7 ]
[ 1446321-84-1 ]

References: [1]Patent: WO2013/102142,2013,A1 .

14
[ 614-18-6 ]
[ 76196-79-7 ]
[ 75358-90-6 ]

References: [1]Patent: WO2013/102145,2013,A1 .
[2]Patent: US2015/344483,2015,A1 .

Historical Records

Technical Information

• Acyl Group Substitution • Blaise Reaction • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Complex Metal Hydride Reductions • Ester Cleavage • Hydride Reductions • Preparation of Aldehydes and Ketones • Preparation of Amines • Reactions with Organometallic Reagents • Ritter Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Thorpe-Ziegler Reaction

Related Functional Groups of
[ 76196-79-7 ]

Esters

A668004 [89809-65-4]

Methyl 6-Cyanopyridine-3-carboxylate

Similarity: 0.97

A171956 [94413-64-6]

Methyl 2-cyanoisonicotinate

Similarity: 0.91

A192590 [5470-70-2]

Methyl 6-methylnicotinate

Similarity: 0.89

A107966 [614-18-6]

Ethyl nicotinate

Similarity: 0.87

A157975 [10165-86-3]

Methyl 6-formylnicotinate

Similarity: 0.86

Nitriles

A668004 [89809-65-4]

Methyl 6-Cyanopyridine-3-carboxylate

Similarity: 0.97

A171956 [94413-64-6]

Methyl 2-cyanoisonicotinate

Similarity: 0.91

A122730 [70165-31-0]

6-Cyanonicotinic acid

Similarity: 0.90

A154016 [161233-97-2]

2-Cyanoisonicotinic acid

Similarity: 0.83

A157929 [106726-82-3]

Methyl 5-cyanonicotinate

Similarity: 0.79

Related Parent Nucleus of
[ 76196-79-7 ]

Pyridines

A668004 [89809-65-4]

Methyl 6-Cyanopyridine-3-carboxylate

Similarity: 0.97

A171956 [94413-64-6]

Methyl 2-cyanoisonicotinate

Similarity: 0.91

A122730 [70165-31-0]

6-Cyanonicotinic acid

Similarity: 0.90

A192590 [5470-70-2]

Methyl 6-methylnicotinate

Similarity: 0.89

A107966 [614-18-6]

Ethyl nicotinate

Similarity: 0.87

Precautionary Statements-General
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P222	Do not allow contact with air.
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Response
Code	Phrase
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P320
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P321
P322
P330	Rinse mouth.
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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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
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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
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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.: 76196-79-7

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