(2S)-2-amino-3-(4-bromophenyl)propanoic acid

• ChemBase ID: 77349
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: O=C([C@H](Cc1ccc(cc1)Br)N)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)Br
• 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)/t8-/m0/s1
• InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-bromophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(4-bromophenyl)propanoic acid
• Synonyms: 4-Bromo-L-phenylalanine; H-Phe(4-Br)-OH; (S)-2-Amino-3-(4-bromophenyl)propanoic acid; 4-Bromo-L-phenylalanine; 4-溴-L-苯基丙氨酸; 4-溴-L-苯丙氨酸

Database IDs

• CAS Number: 14091-15-7; 24250-84-8
• MDL Number: MFCD00063062
• Beilstein Number: 2212159
• PubChem SID: 162042222; 24850875
• PubChem CID: 671214

CALCULATED PROPERTIES

• Acid pKa: 1.2827027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41623425
• LogD (pH = 7.4): -0.41988605
• Log P: -0.41624936
• Molar Refractivity: 52.7391 cm^3
• Polarizability: 20.748407 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~265 °C (dec.); ca 265°C dec.
• Optical Rotation: [α]20/D -22.0±2°, c = 0.5% in H2O

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 20-36-45; 45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: ≥98.0% (NT); 98%; 98+%
• Empirical Formula (Hill Notation): C9H10BrNO2

DETAILS

Sigma Aldrich - 18055

Packaging
500 mg in glass bottle