1134776-39-8|(R)-4-(1-Aminoethyl)benzoic acid hydrochloride| Ambeed

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Quality Control of [ 1134776-39-8 ] Purity: 97% SDS Specification

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Product Details of [ 1134776-39-8 ]

CAS No. :	1134776-39-8
Formula :	C₉H₁₂ClNO₂
M.W :	201.65
SMILES Code :	O=C(O)C1=CC=C([C@H](N)C)C=C1.[H]Cl
MDL No. :	MFCD09832182
InChI Key :	GNWOFSYSPMCLJU-FYZOBXCZSA-N
Pubchem ID :	67395329

Safety of [ 1134776-39-8 ]

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

Computational Chemistry of [ 1134776-39-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	6
Fraction Csp3	0.22
Num. rotatable bonds	2
Num. H-bond acceptors	3.0
Num. H-bond donors	2.0
Molar Refractivity	52.85
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	63.32 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.0
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	-0.31
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.88
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.	1.67
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	0.99
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.85

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.1
Solubility	15.9 mg/ml ; 0.0786 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.	-0.56
Solubility	55.6 mg/ml ; 0.276 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	-1.84
Solubility	2.92 mg/ml ; 0.0145 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	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.	-7.75 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	0.0
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)	1.49

Application In Synthesis of [ 1134776-39-8 ]

* 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 [ 1134776-39-8 ]

[ 1134776-39-8 ] Synthesis Path-Downstream 1~15

1
[ 67-56-1 ]
[ 1134776-39-8 ]
[ 1097196-96-7 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In water; at 85.0℃; for 3.0h;	3 Drops of HCl cone, were added to a stirred solution of (R)-4-(l-amino-ethyl)-benzoic acid (1.79 g, 8.87 mmol) in methanol (25 mL). After stirring the mixture at 850C for 3 h the solvent was removed in vacuo to give the title compound as the HCl salt. MS (m/z): 179.8 [M+H*]

References: [1]Patent: WO2009/36996,2009,A2 .Location in patent: Page/Page column 77.

2
[ 199442-00-7 ]
[ 1134776-39-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; water; at 120.0℃;	A solution of (R)-lambda^-[l-(4-cyano-phenyl)-ethyl]-acetamide (1.67 g, 8.87 mmol) in 6 NHCl solution (27 mL) was stirred at 1200C overnight. The solvent was removed in vacuo and the solid was washed with diethylether, filtered and dried to give the title compound as the HCl salt. MS (m/z): 165.9 [M+H*]

References: [1]Patent: WO2009/36996,2009,A2 .Location in patent: Page/Page column 77.

3
[ 65874-27-3 ]
[ 1134776-39-8 ]

References: [1]Patent: US2011/212969,2011,A1 .

4
[ 619-66-9 ]
[ 1134776-39-8 ]

References: [1]Patent: US2011/212969,2011,A1 .

5
[ 1134776-39-8 ]
[ 1609-86-5 ]
C₁₄H₂₀N₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In N,N-dimethyl-formamide; at 20.0℃; for 16.0h;	Step 2: 4-((1R)-1-[(tert-butylamino)carbonyl]amino}ethyl)-N-hydroxybenzamideTo the vial containing <strong>[1134776-39-8](R)-4-(1-aminoethyl)benzoic acid hydrochloride</strong> was added tert-butyl isocyanate (0.023 mL, 0.198 mmol), N,N dimethylformamide (3.0 mL), and triethylamine (0.22 mL, 1.59 mmol). After the reaction was stirred at rt for 16 h, HATU (0.075 g, 0.198 mmol) in N,N-dimethylformamide (0.5 mL) was added, immediately followed by the addition of O-(tert-butyldimethylsilyl)hydroxylamine (0.044 g, 0.30 mmol) in DCM (1 mL). This mixture was shaken at rt for 1 hr, after which the mixture was evaporated to dryness. To the residue was added hydrochloric acid (4 mL, 1% in IPA). After shaking at rt for 30 min, solid NaHCO3 was added to quench the excess acid, and the mixture was evaporated to dryness to give a solid residue. This solid was dissolved in DMSO (1.2 mL), and filtered; then purified via Gilson prep-HPLC [15-38% MeCN-H2O] to give the title compound (0.026 g, 47%) as a white solid. LC-MS: (FA) ES+280; 1H NMR (Methanol-d4, 400 MHz) 87.69 (d, J=8.3 Hz, 2H), 7.37 (d, J=8.3 Hz, 2H), 4.80 (q, J=7.0 Hz, 1H), 1.37 (d, J=7.0 Hz, 3H), 1.26 (s, 9H).

References: [1]Patent: US2011/212969,2011,A1 .Location in patent: Page/Page column 116.

6
[ 67-56-1 ]
[ 1134776-39-8 ]
[ 912342-10-0 ]

Yield	Reaction Conditions	Operation in experiment
70%		Example 215(R)-methyl 4-(1-aminoethyl)benzoateTo a solution of (R)-4-(1-amino-ethyl)-benzoic acid hydrochloride (0.20 g, 0.99 mmol) in methanol (3.2 mL) was added sulfuric acid (5.29 muL, 0.0992 mmol). The resulting solution was heated at reflux overnight. The methanol was removed under reduced pressure leaving a light brown oil which was partitioned between half-saturated sodium bicarbonate solution (50 mL) and ethyl acetate (75 mL). The aqueous phase was extracted with additional ethyl acetate (50 mL). The extracts were combined, washed with saturated aqueous sodium bicarbonate and brine, dried over sodium sulfate, filtered and concentrated under reduced pressure, Purification via silica chromatography (0-50% EtOAc/hexane) afforded product as a white solid (0.124 g, 70%). LC-MS: (FA) ES+180.

References: [1]Patent: US2011/212969,2011,A1 .Location in patent: Page/Page column 141.

7
[ 1134776-39-8 ]
[ 1332889-42-5 ]

References: [1]Patent: US2011/212969,2011,A1 .

8
[ 1134776-39-8 ]
[ 1332894-79-7 ]

References: [1]Patent: US2011/212969,2011,A1 .

9
[ 1134776-39-8 ]
[ 1332894-16-2 ]

References: [1]Patent: US2011/212969,2011,A1 .

10
[ 1134776-39-8 ]
[ 1332894-81-1 ]

References: [1]Patent: US2011/212969,2011,A1 .

11
[ 1134776-39-8 ]
[ 1332894-18-4 ]

References: [1]Patent: US2011/212969,2011,A1 .

12
[ 1134776-39-8 ]
C₂₀H₃₅N₃O₃Si [ No CAS ]

References: [1]Patent: US2011/212969,2011,A1 .

13
[ 1134776-39-8 ]
4-methyl-4-carboxy-1H-butoxycarbonyl-piperidine [ No CAS ]
[ 1332894-80-0 ]

Yield	Reaction Conditions	Operation in experiment
		Example 213tert-butyl 4-methyl-4-([(1R)-1-(4-[(tetrahydro-2H-pyran-2-yloxy)amino]carbonyl}phenyl)ethyl]amino}carbonyl)piperidine-1-carboxylateTo a solution of 4-methyl-4-carboxy-1-N-butoxycarbonyl-piperidine (0.250 g, 1.03 mmol) in N,N-dimethylformamide (1.85 mL) was added N,N-diisopropylethylamine (0.537 mL, 3.08 mmol) and fluoro-N,N,N',N'-tetramethylformamidinium hexafluorophosphate (0.298 g, 1.13 mmol). The reaction mixture was stirred for 15 minutes whereupon (R)-4-(1-amino-ethyl)-benzoic acid hydrochloride (0.200 g, 0.99 mmol) was added and further stirred at room temperature overnight. Water was added and the mixture extracted into ethyl acetate. Upon separation of the layers, the organic layer was dried over anhydrous MgSO4 and evaporated to dryness. LC-MS: (FA) ES+391.To a mixture of this material and N,N-diisopropylethylamine (0.518 mL, 2.97 mmol) in N,N-dimethylformamide (2 mL) was added fluoro-N,N,N,N'-tetramethylformamidinium hexafluorophosphate (0.288 g, 1.09 mmol) and O-(tetrahydropyran-2-yl)hydroxylamine (0.139 g, 1.19 mmol). The resulting solution was stirred at room temperature overnight. Upon quenching the reaction with the addition of water, the solution was extracted into ethyl acetate, the organic layer washed with brine and the solvent evaporated to dryness. The residue obtained was purified via silica chromatography (0-5% MeOH/DCM) to afford the title compound as a white solid (86.0 mg, 18%). LC-MS: (FA) ES+490.

References: [1]Patent: US2011/212969,2011,A1 .Location in patent: Page/Page column 141.

14
[ 1332894-50-4 ]
[ 1134776-39-8 ]

References: [1]Patent: US2011/212969,2011,A1 .

15
[ 1332894-55-9 ]
[ 1134776-39-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In 1,4-dioxane; at 60.0℃; for 2.0h;	Example 304-((1R)-1-{-[(tert-butylamino)carbonyl]amino}ethyl)-N-hydroxybenzamide Compound I-14Step 1: (R)-4-(1-aminoethyl)benzoic acid hydrochlorideTo a vial containing tert-butyl 4-[(1R)-1-[(S)-tert-butylsulfinyl]amino}ethyl]benzoate (0.065 g, 0.20 mmol) was added hydrochloric acid (2.0 mL, 8.0 mmol, 4.0 M in 1,4-dioxane). This vial was capped and heated at 60 C. for 2 h, and then completely evaporated to afford (R)-4-(1-aminoethyl)benzoic acid hydrochloride as a white solid. LC-MS: (FA) ES+166.

References: [1]Patent: US2011/212969,2011,A1 .Location in patent: Page/Page column 116.

Historical Records

Technical Information

• Alkyl Halide Occurrence • Arndt-Eistert Homologation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Hunsdiecker-Borodin Reaction • Hydride Reductions • Leuckart-Wallach Reaction • Mannich Reaction • Passerini Reaction • Petasis Reaction • Preparation of Amines • Preparation of Carboxylic Acids • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

Related Functional Groups of
[ 1134776-39-8 ]

Aryls

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Amines

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Carboxylic Acids

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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.: 1134776-39-8

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