(S)-3-Amino-4-phenylbutyric acid hydrochloride

C10H14ClNO2CAS 138165-77-2215.68 g/mol

Open in Covalent MOL file
HClH2NOHO
Carboxylic acidPrimary amine

Properties

Molecular formula
C10H14ClNO2
Molar mass
215.68 g/mol
Exact mass
215.0713 Da
Melting point
176–178 °C
logP
1.45Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
138165-77-2
SMILES
Cl.N[C@H](CC(=O)O)Cc1ccccc1
InChIKey
MQTMGKGSJOPWJW-FVGYRXGTSA-N
InChI
InChI=1S/C10H13NO2.ClH/c11-9(7-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H/t9-;/m0./s1

Weigh it out

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

Names and synonyms

6 names
  • Benzenebutanoic acid, β-amino-, hydrochloride (1:1), (βS)-
  • Benzenebutanoic acid, β-amino-, hydrochloride, (S)-
  • Benzenebutanoic acid, β-amino-, hydrochloride, (βS)-
  • (S)-β-Aminobenzenebutanoic acid hydrochloride
  • (S)-3-Amino-4-phenylbutanoic acid hydrochloride
  • (3S)-3-Amino-4-phenylbutanoic acid hydrochloride

Work with (S)-3-Amino-4-phenylbutyric 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.

β-Aminobenzenebutanoic acid15099-85-1Free base, stereo not defined (3R)-3-Amino-4-phenylbutanoic acid hydrochloride145149-50-4Enantiomer

Similar compounds

(R)-3-Amino-4-(3-methylphenyl)butanoic acid hydrochloride269398-82-573 % similar (R)-3-Amino-4-(p-tolyl)butanoic acid hydrochloride177839-85-971 % similar (S)-3-Amino-4-(4-bromophenyl)butanoic acid hydrochloride270062-84-571 % similar (S)-3-Amino-4-(4-fluorophenyl)butanoic acid hydrochloride270596-53-771 % similar (R)-3-Amino-4-(3-pyridyl)-butyric acid-2hcl269396-64-770 % similar (R)-3-Amino-4-(2-naphthyl)butanoic acid hydrochloride269398-90-570 % similar (S)-3-Amino-4-(2-naphthyl)butanoic acid hydrochloride270063-39-370 % similar (S)-3-Amino-4-(3-chlorophenyl)butanoic acid hydrochloride270596-38-870 % 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-3-phenyl propionic acid methylester hcl144494-72-4 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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