Dl-beta-(3-bromophenyl)alanine

C₉H₁₀BrNO₂CAS 117391-50-1244.09 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

Hazards

Warning

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

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

117391-50-1

SMILES

C1=CC(=CC(=C1)Br)C(CC(=O)O)N

InChIKey

RLYAXKJHJUXZOT-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

3-Amino-3-(3-bromophenyl)propanoic acid

Work with Dl-beta-(3-bromophenyl)alanine

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-3-(3-bromo-phenyl)-propionic acid275826-35-2Defined stereoisomer

Similar compounds

(r)-3-(p-Bromophenyl)-beta-alanine479074-63-068 % similar β-Amino-3-fluorobenzenepropanoic acid117391-51-268 % similar (R)-3-Amino-3-(3-chlorophenyl)propanoic acid262429-49-268 % similar 3-Amino-3-(3-chlorophenyl)propanoic acid68208-21-968 % similar 3-Amino-3-(3-methylphenyl)propanoic acid68208-17-366 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-965 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-865 % similar DL-β-Phenylalanine614-19-765 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-amino-5-bromo-2-methylbenzoate1000342-11-9 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)-β-Amino-β-(4-bromophenyl)propionic acid275826-36-3 2-Bromophenylalanine42538-40-9

Elsewhere

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