chempirical

4-Bromophenylalanine

C9H10BrNO2CAS 14091-15-7244.09 g/mol

Open in Covalent MOL file
H2NBrOOH
Aryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C9H10BrNO2
Molar mass
244.09 g/mol
Exact mass
242.9895 Da
Melting point
258 °C (decomposes)
logP
1.40Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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
14091-15-7
SMILES
NC(Cc1ccc(Br)cc1)C(=O)O
InChIKey
PEMUHKUIQHFMTH-UHFFFAOYSA-N
InChI
InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)5-8(11)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

12 names
  • Phenylalanine, 4-bromo-
  • Alanine, 3-(p-bromophenyl)-, DL-
  • DL-Phenylalanine, 4-bromo-
  • DL-4-Bromophenylalanine
  • DL-p-Bromophenylalanine
  • p-Bromo-DL-phenylalanine
  • 4-Bromo-DL-phenylalanine
  • p-Bromophenylalanine
  • NSC 12762
  • 2-Amino-3-(4-bromophenyl)propionic acid
  • 2-Amino-3-(4-bromophenyl)propanoic acid
  • α-Amino-4-bromobenzenepropanoic acid

Work with 4-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.

4-Bromo-L-phenylalanine24250-84-8Defined stereoisomer (R)-2-Amino-3-(4-bromophenyl)propionic acid62561-74-4Defined stereoisomer

Similar compounds

D-Tyrosine556-02-576 % similar DL-Tyrosine556-03-676 % similar Tyrosine60-18-476 % similar Tyrosine hydrochloride16870-43-269 % similar p-Amino-DL-phenylalanine hydrate2922-41-069 % similar 4-Amino-L-phenylalanine943-80-669 % similar 3-Bromo-L-phenylalanine82311-69-168 % similar 3-Bromo-D-phenylalanine99295-78-068 % 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 (2R)-2-Amino-3-(2-bromophenyl)propanoic acid267225-27-4 (S)-3-Amino-3-(3-bromo-phenyl)-propionic acid275826-35-2 (S)-β-Amino-β-(4-bromophenyl)propionic acid275826-36-3 2-Bromophenylalanine42538-40-9

Elsewhere

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