2-{4-[(dimethylcarbamoyl)amino]phenyl}acetic acid

• ChemBase ID: 51178
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(Nc1ccc(CC(=O)O)cc1)N(C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)CC(=O)O)C
• InChI: InChI=1S/C11H14N2O3/c1-13(2)11(16)12-9-5-3-8(4-6-9)7-10(14)15/h3-6H,7H2,1-2H3,(H,12,16)(H,14,15)
• InChIKey: TVEGFBPKQSUDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(dimethylcarbamoyl)amino]phenyl}acetic acid
• IUPAC Traditional name: {4-[(dimethylcarbamoyl)amino]phenyl}acetic acid
• Synonyms: 2-(4-{[(dimethylamino)carbonyl]amino}phenyl)acetic acid; 2-(4-{[(Dimethylamino)carbonyl]amino}phenyl)-acetic acid

Database IDs

• CAS Number: 1221792-49-9
• MDL Number: MFCD14596096
• PubChem SID: 162055941
• PubChem CID: 49757591

CALCULATED PROPERTIES

• Acid pKa: 3.813785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7263714
• LogD (pH = 7.4): -2.2934868
• Log P: 0.96251106
• Molar Refractivity: 60.6987 cm^3
• Polarizability: 22.413301 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%