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

• ChemBase ID: 35184
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(C(=O)O)C(c1cc(Br)ccc1)N
• Canonical SMILES: OC(=O)CC(c1cccc(c1)Br)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)
• InChIKey: RLYAXKJHJUXZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3-bromophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3-bromophenyl)propanoic acid
• Synonyms: 3-Amino-3-(3-bromophenyl)propionic acid; 3-Amino-3-(3-bromophenyl)propanoic acid; 3-Amino-3-(3-bromo-phenyl)-propionic acid; DL-3-Amino-3-(3-Bromophenyl)propionic acid; 3-氨基-3-(3-溴苯基)丙酸

Database IDs

• CAS Number: 275826-35-2; 117391-50-1
• MDL Number: MFCD00995843
• PubChem SID: 24880678; 160998491
• PubChem CID: 603619

CALCULATED PROPERTIES

• Acid pKa: 2.8384902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6208429
• LogD (pH = 7.4): -0.6218159
• Log P: -0.6203545
• Molar Refractivity: 52.6084 cm^3
• Polarizability: 20.746275 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215 °C; 227 °C (dec.)(lit.)
• Hydrophobicity(logP): -0.792

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H10BrNO2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 573450

Packaging
1 g in glass bottle