3-[ethyl(methyl)carbamoyl]benzoic acid

• ChemBase ID: 270623
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(c1cc(C(=O)O)ccc1)N(CC)C
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C11H13NO3/c1-3-12(2)10(13)8-5-4-6-9(7-8)11(14)15/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: CSLSZOVRYWBAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(methyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 3-[ethyl(methyl)carbamoyl]benzoic acid
• Synonyms: 3-[ethyl(methyl)carbamoyl]benzoic acid

Database IDs

• MDL Number: MFCD12173497
• PubChem SID: 164326533
• PubChem CID: 43452960

CALCULATED PROPERTIES

• Acid pKa: 3.8824677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33698633
• LogD (pH = 7.4): -1.9369406
• Log P: 1.2856292
• Molar Refractivity: 56.9346 cm^3
• Polarizability: 21.036613 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%