(S)-3-Amino-3-phenyl propionic acid methylester hcl

C₁₀H₁₄ClNO₂CAS 144494-72-4215.68 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₁₀H₁₄ClNO₂
Molar mass: 215.68 g/mol
Exact mass: 215.0713 Da
logP: 1.67Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

144494-72-4

SMILES

COC(=O)C[C@@H](C1=CC=CC=C1)N.Cl

InChIKey

GYKTZBZYSKZYDB-FVGYRXGTSA-N

InChI

InChI=1S/C10H13NO2.ClH/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H/t9-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Methyl (S)-3-phenyl-beta-alaninate hydrochloride

Work with (S)-3-Amino-3-phenyl propionic acid methylester hcl

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(S)-3-Amino-3-phenylpropanoic acid ethyl ester hydrochloride167834-24-470 % similar (3S)-3-Amino-3-phenylpropanoic acid hydrochloride83649-47-257 % similar (3R)-3-Amino-3-phenylpropanoic acid hydrochloride83649-48-357 % similar Methyl 3-amino-3-(2-thienyl)propanoate188812-40-056 % similar H-Phg-ome hcl15028-39-454 % similar D-Phenylglycine methyl ester hydrochloride19883-41-154 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-950 % similar L-Aspartic acid β-methyl ester hydrochloride16856-13-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-2-Amino-4-phenylbutanoic acid hydrochloride105382-09-0 Methyl (R)-phenylalaninate hydrochloride13033-84-6 (S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-2 (3R)-3-Amino-4-phenylbutanoic acid hydrochloride145149-50-4 Ethyl D-phenylglycinate hydrochloride17609-48-2 4-Amino-3-phenylbutyric acid hydrochloride3060-41-1 Alanine benzyl ester hydrochloride5557-83-5 Methyl 3-phenyl-DL-alaninate hydrochloride5619-07-8

Elsewhere

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