chempirical

(S)-3-Amino-3-(3-bromo-phenyl)-propionic acid

C9H10BrNO2CAS 275826-35-2244.09 g/mol

Open in Covalent MOL file
BrOOHNH2
Aryl halideCarboxylic acidPrimary 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 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

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

Identifiers

CAS number
275826-35-2
SMILES
C1=CC(=CC(=C1)Br)[C@H](CC(=O)O)N
InChIKey
RLYAXKJHJUXZOT-QMMMGPOBSA-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)/t8-/m0/s1

Weigh it out

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Names and synonyms

1 names
  • (S)-3-Amino-3-(3-bromophenyl)propanoic acid

Work with (S)-3-Amino-3-(3-bromo-phenyl)-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.

Dl-beta-(3-bromophenyl)alanine117391-50-1Stereo not defined

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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