3-amino-3-(4-methoxyphenyl)propanoic acid hydrochloride

• ChemBase ID: 225387
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(C(=O)O)C(c1ccc(cc1)OC)N.Cl
• Canonical SMILES: COc1ccc(cc1)C(CC(=O)O)N.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13;/h2-5,9H,6,11H2,1H3,(H,12,13);1H
• InChIKey: LKZFSIJHSJAFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-methoxyphenyl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-amino-3-(4-methoxyphenyl)propanoic acid hydrochloride

Database IDs

• PubChem SID: 164281297
• PubChem CID: 9942724

CALCULATED PROPERTIES

• Acid pKa: 3.6570642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5515262
• LogD (pH = 7.4): -1.5478973
• Log P: -1.5471183
• Molar Refractivity: 51.4488 cm^3
• Polarizability: 20.414589 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCL
• Classification: Derivatives & analogs of Natural Compounds