2-{[(dimethylcarbamoyl)methyl]amino}benzoic acid

• ChemBase ID: 55988
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(C(=O)O)c(NCC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(N(C)C)CNc1ccccc1C(=O)O
• InChI: InChI=1S/C11H14N2O3/c1-13(2)10(14)7-12-9-6-4-3-5-8(9)11(15)16/h3-6,12H,7H2,1-2H3,(H,15,16)
• InChIKey: YJSJFXCSLOTJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(dimethylcarbamoyl)methyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[(dimethylcarbamoyl)methyl]amino}benzoic acid
• Synonyms: 2-{[2-(Dimethylamino)-2-oxoethyl]amino}-benzoic acid

Database IDs

• MDL Number: MFCD09064887
• PubChem SID: 162060751
• PubChem CID: 16765064

CALCULATED PROPERTIES

• Acid pKa: 4.5990376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0795739
• LogD (pH = 7.4): -1.8552563
• Log P: 0.8719997
• Molar Refractivity: 61.2082 cm^3
• Polarizability: 22.406658 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false