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

• ChemBase ID: 35133
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(C(=O)O)C(c1ccc(cc1)Br)N
• Canonical SMILES: NC(c1ccc(cc1)Br)CC(=O)O
• InChI: InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: RBOUYDUXPMAYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-bromophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-bromophenyl)propanoic acid
• Synonyms: 3-Amino-3-(4-bromophenyl)propanoic acid; 3-Amino-3-(4-bromophenyl)propionic acid; 3-Amino-3-(4-bromophenyl)propionic acid; 3-氨基-3-(4-溴苯基)丙酸

Database IDs

• CAS Number: 295356-30-8; 39773-47-2
• MDL Number: MFCD00187112
• PubChem SID: 160998440
• PubChem CID: 554034

CALCULATED PROPERTIES

• Acid pKa: 2.8563619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6208748
• LogD (pH = 7.4): -0.621637
• Log P: -0.62035894
• Molar Refractivity: 52.6084 cm^3
• Polarizability: 20.746248 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 236 °C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%; 97+%; 98%