β-Aminobenzenebutanoic acid

C10H13NO2CAS 15099-85-1179.22 g/mol

Open in Covalent MOL file
H2NOHO
Carboxylic acidPrimary amine

Properties

Molecular formula
C10H13NO2
Molar mass
179.22 g/mol
Exact mass
179.0946 Da
Melting point
226 °C
logP
1.03Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
15099-85-1
SMILES
NC(CC(=O)O)Cc1ccccc1
InChIKey
OFVBLKINTLPEGH-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)

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Names and synonyms

6 names
  • Benzenebutanoic acid, β-amino-
  • 3-Benzyl-β-alanine
  • NSC 127002
  • NSC 127018
  • 3-Amino-4-phenylbutanoic acid
  • Beta-Aminobenzenebutanoic acid

Work with β-Aminobenzenebutanoic acid

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.

(S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-2Salt, defined stereoisomer (3R)-3-Amino-4-phenylbutanoic acid hydrochloride145149-50-4Salt, defined stereoisomer

Similar compounds

(S)-3-Amino-4-(3-methylphenyl)butanoic acid hydrochloride270062-92-570 % similar (βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-369 % similar (βS)-β-Amino-3-fluorobenzenebutanoic acid270596-50-468 % similar (R)-3-Amino-4-(3-methylphenyl)butanoic acid hydrochloride269398-82-565 % similar (βS)-β-Amino-3-thiophenebutanoic acid270262-99-264 % similar (R)-3-Amino-4-(p-tolyl)butanoic acid hydrochloride177839-85-963 % similar (S)-3-Amino-4-(4-bromophenyl)butanoic acid hydrochloride270062-84-563 % similar (S)-3-Amino-4-(4-fluorophenyl)butanoic acid hydrochloride270596-53-763 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl N,N-dimethylanthranilate10072-05-6 Dl-homophenylalanine1012-05-1 Phenibut1078-21-3 DL-α-Methylphenylalanine1132-26-9 3-Methylphenylalanine114926-37-3 3-Methyl-D-phenylalanine114926-39-5 4-[(2-Hydroxyethyl)(methyl)amino]benzaldehyde1201-91-8 Propham122-42-9

Elsewhere

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