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

• ChemBase ID: 102328
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: NC(Cc1ccc(Br)cc1)C(=O)O
• Canonical SMILES: NC(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)
• InChIKey: PEMUHKUIQHFMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14091-15-7
• EC Number: 237-941-3
• MDL Number: MFCD00002599
• Beilstein Number: 2212158
• PubChem SID: 24888433; 162088620
• PubChem CID: 85681

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: 262-263 °C (dec.)(lit.); ca 262°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 98+%; 99%
• Linear Formula: BrC6H4CH2CH(NH2)CO2H

DETAILS

MP Biomedicals - 02101151

Crystalline

Sigma Aldrich - 857246

Packaging
1 g in glass bottle