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

• ChemBase ID: 235764
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(CNc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C9H11NO3/c1-13-8-4-2-3-7(5-8)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: SKFZRKRPFROPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)amino]acetic acid
• IUPAC Traditional name: [(3-methoxyphenyl)amino]acetic acid
• Synonyms: 2-[(3-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD06849831
• PubChem SID: 164291674
• PubChem CID: 17605786

CALCULATED PROPERTIES

• Acid pKa: 2.4306848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7654404
• LogD (pH = 7.4): -2.3314576
• Log P: -0.14045094
• Molar Refractivity: 48.7996 cm^3
• Polarizability: 18.21171 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.209

Product Information

• Purity: 95%