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

• ChemBase ID: 813228
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(C(CN)c1ccc(cc1)OC)O
• Canonical SMILES: NCC(c1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)9(6-11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
• InChIKey: CARIUONFSONQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-2-(4-methoxyphenyl)propanoic acid
• Synonyms: 3-AMINO-2-(4-METHOXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5446846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.657844
• LogD (pH = 7.4): -1.6551554
• Log P: -1.6544806
• Molar Refractivity: 51.8355 cm^3
• Polarizability: 20.415165 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%