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

• ChemBase ID: 118001
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(C(c1cc(OC)ccc1)N)O
• Canonical SMILES: COc1cccc(c1)C(C(=O)O)N
• InChI: InChI=1S/C9H11NO3/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)
• InChIKey: UMKVNPOZWRHJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7314-43-4
• MDL Number: MFCD02662407
• PubChem SID: 162099101
• PubChem CID: 265441

CALCULATED PROPERTIES

• Acid pKa: 1.8497807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.630683
• LogD (pH = 7.4): -1.6472161
• Log P: -1.6307094
• Molar Refractivity: 46.8245 cm^3
• Polarizability: 18.578417 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Partition Coefficient: -1.61773
• Hydrophobicity(logP): -1.776

Product Information

• Purity: 95%; 95+%; 98%