2-amino-3-(5-bromo-2-methoxyphenyl)propanoic acid hydrochloride

• ChemBase ID: 279418
• Molecular Formular: C10H13BrClNO3
• Molecular Mass: 310.57212
• Monoisotopic Mass: 308.97673296
• SMILES: c1(CC(C(=O)O)N)c(ccc(c1)Br)OC.Cl
• Canonical SMILES: COc1ccc(cc1CC(C(=O)O)N)Br.Cl
• InChI: InChI=1S/C10H12BrNO3.ClH/c1-15-9-3-2-7(11)4-6(9)5-8(12)10(13)14;/h2-4,8H,5,12H2,1H3,(H,13,14);1H
• InChIKey: IKEWKIXUQLUDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(5-bromo-2-methoxyphenyl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(5-bromo-2-methoxyphenyl)propanoic acid hydrochloride
• Synonyms: 2-amino-3-(5-bromo-2-methoxyphenyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD20233665
• PubChem SID: 164335328
• PubChem CID: 54595278

CALCULATED PROPERTIES

• Acid pKa: 1.1163509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57391775
• LogD (pH = 7.4): -0.57832474
• Log P: -0.57391125
• Molar Refractivity: 59.2023 cm^3
• Polarizability: 23.310755 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): -0.634

Product Information

• Purity: 95%