2-[(2-methoxyphenyl)amino]acetic acid

• ChemBase ID: 123259
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: N(c1c(OC)cccc1)CC(=O)O
• Canonical SMILES: COc1ccccc1NCC(=O)O
• InChI: InChI=1S/C9H11NO3/c1-13-8-5-3-2-4-7(8)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: DRMOCHGNKTXIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyphenyl)amino]acetic acid
• IUPAC Traditional name: [(2-methoxyphenyl)amino]acetic acid
• Synonyms: 2-((2-methoxyphenyl)amino)acetic acid; 2-[(2-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD00504580
• PubChem SID: 162217612
• PubChem CID: 7275229

CALCULATED PROPERTIES

• Acid pKa: 2.4946275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1076658
• LogD (pH = 7.4): -2.3315349
• Log P: -0.6597505
• Molar Refractivity: 48.7996 cm^3
• Polarizability: 18.212639 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.209

Product Information

• Purity: 95%