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

• ChemBase ID: 262066
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(C(Cc1cc(OC)ccc1)N)O
• Canonical SMILES: COc1cccc(c1)CC(C(=O)O)N
• InChI: InChI=1S/C10H13NO3/c1-14-8-4-2-3-7(5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
• InChIKey: XTXGLOBWOMUGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7635-28-1
• MDL Number: MFCD05227931
• PubChem SID: 164317976
• PubChem CID: 554184

CALCULATED PROPERTIES

• Acid pKa: 2.0882308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3424876
• LogD (pH = 7.4): -1.3461517
• Log P: -1.3424973
• Molar Refractivity: 51.5795 cm^3
• Polarizability: 20.41693 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): -1.637

Product Information

• Purity: 95%; 98%