(3S)-3-Amino-3-phenylpropanoic acid hydrochloride

C₉H₁₂ClNO₂CAS 83649-47-2201.65 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₉H₁₂ClNO₂
Molar mass: 201.65 g/mol
Exact mass: 201.0557 Da
logP: 1.58Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

83649-47-2

SMILES

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

InChIKey

ABEBCTCOPRULFS-QRPNPIFTSA-N

InChI

InChI=1S/C9H11NO2.ClH/c10-8(6-9(11)12)7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H,11,12);1H/t8-;/m0./s1

Weigh it out

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

Names and synonyms

1 names

(S)-(-)-3-Amino-3-phenylpropionic acid hydrochloride

Work with (3S)-3-Amino-3-phenylpropanoic acid hydrochloride

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

DL-β-Phenylalanine614-19-7Free base, stereo not defined (+)-3-Amino-3-phenylpropanoic acid13921-90-9Free base, enantiomer (-)-3-Amino-3-phenylpropanoic acid40856-44-8Free base (3R)-3-Amino-3-phenylpropanoic acid hydrochloride83649-48-3Enantiomer

Similar compounds

Dl-beta-(3-bromophenyl)alanine117391-50-164 % similar (S)-3-Amino-3-(3-bromo-phenyl)-propionic acid275826-35-264 % similar 3-Amino-3-(3-methylphenyl)propanoic acid68208-17-364 % similar 4-Amino-3-phenylbutyric acid hydrochloride3060-41-163 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-362 % similar (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-462 % similar (R)-3-Amino-3-(4-fluorophenyl)-propionic acid151911-23-862 % similar (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid151911-33-062 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

H-Phg-ome hcl15028-39-4 3,4-Methylenedioxy-β-phenylethylamine hydrochloride1653-64-1 Methyl 3-(aminomethyl)benzoate hydrochloride17841-68-8 D-Phenylglycine methyl ester hydrochloride19883-41-1 Benzocaine hydrochloride23239-88-5 Glycine benzyl ester monohydrochloride2462-31-9 2-Amino-4'-methoxyacetophenone hydrochloride3883-94-1 Methyl 4-(aminomethyl)benzoate hydrochloride6232-11-7

Elsewhere

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