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

• ChemBase ID: 809848
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: C(=O)(C(Cc1c(cccc1)Br)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccccc1Br
• InChI: InChI=1S/C10H12BrNO2/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
• InChIKey: NZFMYDNPOGZVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 910443-85-5

CALCULATED PROPERTIES

• Acid pKa: 2.9203548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28388345
• LogD (pH = 7.4): -0.28365824
• Log P: -0.28324324
• Molar Refractivity: 57.5961 cm^3
• Polarizability: 22.561487 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%