(S)-β-Amino-β-(4-bromophenyl)propionic acid

C₉H₁₀BrNO₂CAS 275826-36-3244.09 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₉H₁₀BrNO₂
Molar mass: 244.09 g/mol
Exact mass: 242.9895 Da
logP: 1.92Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

275826-36-3

SMILES

N[C@@H](CC(=O)O)c1ccc(Br)cc1

InChIKey

RBOUYDUXPMAYMJ-QMMMGPOBSA-N

InChI

InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

Weigh it out

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

Names and synonyms

5 names

Benzenepropanoic acid, β-amino-4-bromo-, (βS)-
(βS)-β-Amino-4-bromobenzenepropanoic acid
(S)-3-Amino-3-(4-bromophenyl)propanoicacid
(s)-3-Amino-3-(4-bromophenyl)propionic acid
(3S)-3-Amino-3-(4-bromophenyl)propanoic acid

Work with (S)-β-Amino-β-(4-bromophenyl)propionic 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.

(r)-3-(p-Bromophenyl)-beta-alanine479074-63-0Enantiomer

Similar compounds

(+)-3-Amino-3-phenylpropanoic acid13921-90-968 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-868 % similar DL-β-Phenylalanine614-19-768 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-367 % similar (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-467 % similar (R)-3-Amino-3-(4-fluorophenyl)-propionic acid151911-23-867 % similar (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid151911-33-067 % similar 3-Amino-3-(4-chlorophenyl)propionic acid19947-39-867 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 3-amino-5-bromo-2-methylbenzoate1000342-11-9 Dl-beta-(3-bromophenyl)alanine117391-50-1 Ethyl 5-bromo-2-methylpyridine-3-carboxylate129477-21-0 4-Bromophenylalanine14091-15-7 4-Bromo-L-phenylalanine24250-84-8 (2R)-2-Amino-3-(2-bromophenyl)propanoic acid267225-27-4 (S)-3-Amino-3-(3-bromo-phenyl)-propionic acid275826-35-2 2-Bromophenylalanine42538-40-9

Elsewhere

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