4-[ethyl(propyl)carbamoyl]benzoic acid

• ChemBase ID: 270563
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(c1ccc(C(=O)O)cc1)N(CC)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)C(=O)O)CC
• InChI: InChI=1S/C13H17NO3/c1-3-9-14(4-2)12(15)10-5-7-11(8-6-10)13(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17)
• InChIKey: KQFNMRFNBZSYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[ethyl(propyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 4-[ethyl(propyl)carbamoyl]benzoic acid
• Synonyms: 4-[ethyl(propyl)carbamoyl]benzoic acid

Database IDs

• MDL Number: MFCD12412555
• PubChem SID: 164326473
• PubChem CID: 43452972

CALCULATED PROPERTIES

• Acid pKa: 3.7405386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40523955
• LogD (pH = 7.4): -1.1237593
• Log P: 2.1649594
• Molar Refractivity: 66.2072 cm^3
• Polarizability: 24.705164 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.202

Product Information

• Purity: 95%