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

• ChemBase ID: 297964
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: c1ccc(c(c1)[C@@H](CC(=O)O)N)Br
• Canonical SMILES: OC(=O)C[C@H](c1ccccc1Br)N
• InChI: InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
• InChIKey: OETRFEPZCAGEMK-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-3-(2-bromophenyl)propanoic acid
• IUPAC Traditional name: (3R)-3-amino-3-(2-bromophenyl)propanoic acid
• Synonyms: (R)-3-Amino-3-(2-bromophenyl)propionic acid; (R)-3-AMINO-3-(2-BROMO-PHENYL)-PROPIONIC ACID; (R)-3-氨基-3-(2-溴苯基)丙酸

Database IDs

• CAS Number: 737751-95-0
• MDL Number: MFCD04113641
• PubChem SID: 180683495
• PubChem CID: 7046951

CALCULATED PROPERTIES

• Acid pKa: 2.813643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6208017
• LogD (pH = 7.4): -0.62241334
• Log P: -0.6203596
• Molar Refractivity: 52.6084 cm^3
• Polarizability: 20.747087 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%; 98%