2-{[(3-bromophenyl)methyl]amino}acetic acid

• ChemBase ID: 253595
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(O)CNCc1cc(Br)ccc1
• Canonical SMILES: OC(=O)CNCc1cccc(c1)Br
• InChI: InChI=1S/C9H10BrNO2/c10-8-3-1-2-7(4-8)5-11-6-9(12)13/h1-4,11H,5-6H2,(H,12,13)
• InChIKey: VQMCEIXNBBYYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-bromophenyl)methyl]amino}acetic acid
• IUPAC Traditional name: {[(3-bromophenyl)methyl]amino}acetic acid
• Synonyms: [(3-bromobenzyl)amino]acetic acid

Database IDs

• MDL Number: MFCD08443382
• PubChem SID: 164309505
• PubChem CID: 308229

CALCULATED PROPERTIES

• Acid pKa: 0.8797659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.69313675
• LogD (pH = 7.4): -0.6955657
• Log P: -0.6931341
• Molar Refractivity: 53.0134 cm^3
• Polarizability: 20.746748 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -0.693

Product Information

• Purity: 95%