3-(dipropylcarbamoyl)benzoic acid

• ChemBase ID: 270217
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(c1cc(C(=O)O)ccc1)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)C(=O)O)CCC
• InChI: InChI=1S/C14H19NO3/c1-3-8-15(9-4-2)13(16)11-6-5-7-12(10-11)14(17)18/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,18)
• InChIKey: BEOWTCBXKHFAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dipropylcarbamoyl)benzoic acid
• IUPAC Traditional name: 3-(dipropylcarbamoyl)benzoic acid
• Synonyms: 3-(dipropylcarbamoyl)benzoic acid

Database IDs

• MDL Number: MFCD12070341
• PubChem SID: 164326127
• PubChem CID: 182769

CALCULATED PROPERTIES

• Acid pKa: 3.882428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0647447
• LogD (pH = 7.4): -0.53515065
• Log P: 2.6874819
• Molar Refractivity: 70.7312 cm^3
• Polarizability: 26.540958 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.731

Product Information

• Purity: 95%