3,4-dichloro-N-(pentan-2-yl)benzamide

• ChemBase ID: 313037
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: c1c(c(cc(c1)C(=O)NC(CCC)C)Cl)Cl
• Canonical SMILES: CCCC(NC(=O)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C12H15Cl2NO/c1-3-4-8(2)15-12(16)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3,(H,15,16)
• InChIKey: ARDYECYBETXQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-(pentan-2-yl)benzamide
• IUPAC Traditional name: 3,4-dichloro-N-(pentan-2-yl)benzamide
• Synonyms: STK029746; NSC 405020

Database IDs

• CAS Number: 7497-07-6

CALCULATED PROPERTIES

• Acid pKa: 14.506706
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9961255
• LogD (pH = 7.4): 3.9961255
• Log P: 3.9961255
• Molar Refractivity: 67.9351 cm^3
• Polarizability: 26.16297 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: MMP

Product Information

• Salt Data: Free Base