3-[(ethylcarbamoyl)amino]benzoic acid

• ChemBase ID: 51194
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)NCC
• Canonical SMILES: CCNC(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H12N2O3/c1-2-11-10(15)12-8-5-3-4-7(6-8)9(13)14/h3-6H,2H2,1H3,(H,13,14)(H2,11,12,15)
• InChIKey: SBLVYUXXTSKRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(ethylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 3-[(ethylcarbamoyl)amino]benzoic acid
• Synonyms: 3-[(Ethylamino)carbonyl]aminobenzoic acid

Database IDs

• CAS Number: 23754-39-4
• MDL Number: MFCD08310637
• PubChem SID: 162055957
• PubChem CID: 586325

CALCULATED PROPERTIES

• Acid pKa: 3.9158642
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.47493047
• LogD (pH = 7.4): -2.0898457
• Log P: 1.1154776
• Molar Refractivity: 56.4992 cm^3
• Polarizability: 20.558907 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%