3-amino-2-[(3-bromophenyl)methyl]propanoic acid

• ChemBase ID: 809855
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: C(=O)(C(CN)Cc1cc(ccc1)Br)O
• Canonical SMILES: NCC(C(=O)O)Cc1cccc(c1)Br
• InChI: InChI=1S/C10H12BrNO2/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-3,5,8H,4,6,12H2,(H,13,14)
• InChIKey: XHOJQDSCSICOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(3-bromophenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[(3-bromophenyl)methyl]propanoic acid
• Synonyms: 3-AMINO-2-(3-BROMOBENZYL)PROPIONIC ACID

Database IDs

• CAS Number: 910443-86-6

CALCULATED PROPERTIES

• Acid pKa: 2.9450102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28393817
• LogD (pH = 7.4): -0.28365833
• Log P: -0.2832444
• Molar Refractivity: 57.5961 cm^3
• Polarizability: 22.560808 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%