2-[1-(4-aminophenyl)-N-methylformamido]acetic acid

• ChemBase ID: 228119
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(N(CC(=O)O)C)c1ccc(N)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N)CC(=O)O
• InChI: InChI=1S/C10H12N2O3/c1-12(6-9(13)14)10(15)7-2-4-8(11)5-3-7/h2-5H,6,11H2,1H3,(H,13,14)
• InChIKey: JFMGOHROHUXRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-aminophenyl)-N-methylformamido]acetic acid
• IUPAC Traditional name: [1-(4-aminophenyl)-N-methylformamido]acetic acid

Database IDs

• PubChem SID: 164284029
• PubChem CID: 44307368

CALCULATED PROPERTIES

• Acid pKa: 2.8046064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.789006
• LogD (pH = 7.4): -3.3385975
• Log P: -0.72924685
• Molar Refractivity: 55.7148 cm^3
• Polarizability: 20.395208 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds