2-[(methoxycarbonyl)(methyl)amino]benzoic acid

• ChemBase ID: 262512
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(c(N(C(=O)OC)C)cccc1)C(=O)O
• Canonical SMILES: COC(=O)N(c1ccccc1C(=O)O)C
• InChI: InChI=1S/C10H11NO4/c1-11(10(14)15-2)8-6-4-3-5-7(8)9(12)13/h3-6H,1-2H3,(H,12,13)
• InChIKey: VEDYEDNQLTUCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methoxycarbonyl)(methyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(methoxycarbonyl)(methyl)amino]benzoic acid
• Synonyms: 2-[(methoxycarbonyl)(methyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00586669
• PubChem SID: 164318422
• PubChem CID: 11390167

CALCULATED PROPERTIES

• Acid pKa: 3.1707964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95288676
• LogD (pH = 7.4): -2.098562
• Log P: 1.3518963
• Molar Refractivity: 52.9167 cm^3
• Polarizability: 20.139418 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.27

Product Information

• Purity: 95%