2-amino-2-(4-methoxyphenyl)propanoic acid hydrochloride

• ChemBase ID: 275771
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(C(=O)O)(c1ccc(cc1)OC)(N)C.Cl
• Canonical SMILES: COc1ccc(cc1)C(C(=O)O)(N)C.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-10(11,9(12)13)7-3-5-8(14-2)6-4-7;/h3-6H,11H2,1-2H3,(H,12,13);1H
• InChIKey: IFVVCVKMEDGDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-methoxyphenyl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-2-(4-methoxyphenyl)propanoic acid hydrochloride
• Synonyms: 2-amino-2-(4-methoxyphenyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18917414
• PubChem SID: 164331681
• PubChem CID: 53414089

CALCULATED PROPERTIES

• Acid pKa: 1.9078834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1982231
• LogD (pH = 7.4): -1.20651
• Log P: -1.1983486
• Molar Refractivity: 51.5378 cm^3
• Polarizability: 20.412828 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): -1.41

Product Information

• Purity: 95%