2-amino-2-(2-bromophenyl)propanoic acid hydrochloride

• ChemBase ID: 274478
• Molecular Formular: C9H11BrClNO2
• Molecular Mass: 280.54614
• Monoisotopic Mass: 278.96616828
• SMILES: C(c1c(Br)cccc1)(C(=O)O)(N)C.Cl
• Canonical SMILES: OC(=O)C(c1ccccc1Br)(N)C.Cl
• InChI: InChI=1S/C9H10BrNO2.ClH/c1-9(11,8(12)13)6-4-2-3-5-7(6)10;/h2-5H,11H2,1H3,(H,12,13);1H
• InChIKey: LYYDUVHPUKPSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2-bromophenyl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-2-(2-bromophenyl)propanoic acid hydrochloride
• Synonyms: 2-amino-2-(2-bromophenyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18838828
• PubChem SID: 164330388
• PubChem CID: 54593185

CALCULATED PROPERTIES

• Acid pKa: 1.0390103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2721869
• LogD (pH = 7.4): -0.28527835
• Log P: -0.27209768
• Molar Refractivity: 52.6974 cm^3
• Polarizability: 20.745504 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): -0.466

Product Information

• Purity: 95%