3-[(butylcarbamoyl)amino]-4-methylbenzoic acid

• ChemBase ID: 253286
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1C)NCCCC
• Canonical SMILES: Cc1ccc(cc1NC(=O)NCCCC)C(=O)O
• InChI: InChI=1S/C13H18N2O3/c1-3-4-7-14-13(18)15-11-8-10(12(16)17)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H2,14,15,18)
• InChIKey: UQGJRAVPFGHFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(butylcarbamoyl)amino]-4-methylbenzoic acid
• IUPAC Traditional name: 3-[(butylcarbamoyl)amino]-4-methylbenzoic acid
• Synonyms: 3-{[(butylamino)carbonyl]amino}-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD06139808
• PubChem SID: 164309196
• PubChem CID: 16227733

CALCULATED PROPERTIES

• Acid pKa: 4.12517
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2062463
• LogD (pH = 7.4): -0.48695824
• Log P: 2.59599
• Molar Refractivity: 70.6654 cm^3
• Polarizability: 25.980116 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.716

Product Information

• Purity: 95%