2-Bromophenylalanine

C₉H₁₀BrNO₂CAS 42538-40-9244.09 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: 1.40Crippen 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 irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% 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

42538-40-9

SMILES

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

InChIKey

JFVLNTLXEZDFHW-QMMMGPOBSA-N

InChI

InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)5-8(11)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

1 names

L-2-Bromophenylalanine

Work with 2-Bromophenylalanine

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.

(2R)-2-Amino-3-(2-bromophenyl)propanoic acid267225-27-4Enantiomer

Similar compounds

(±)-O-Tyrosine2370-61-868 % similar 2-Chloro-L-phenylalanine103616-89-366 % similar 2-Fluoro-L-phenylalanine19883-78-466 % similar Dl-2'-methylphenylalanine hydrochloride22888-51-366 % similar DL-2-Fluorophenylalanine2629-55-266 % similar Dl-3-(1-naphthyl)alanine28095-56-966 % similar L-1-Naphthylalanine55516-54-666 % similar D-1-Naphthylalanine78306-92-066 % 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 (S)-3-Amino-3-(3-bromo-phenyl)-propionic acid275826-35-2 (S)-β-Amino-β-(4-bromophenyl)propionic acid275826-36-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook