2-chloro-4-(3-chloropropanamido)benzamide

• ChemBase ID: 279089
• Molecular Formular: C10H10Cl2N2O2
• Molecular Mass: 261.1046
• Monoisotopic Mass: 260.01193293
• SMILES: c1(c(cc(NC(=O)CCCl)cc1)Cl)C(=O)N
• Canonical SMILES: ClCCC(=O)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C10H10Cl2N2O2/c11-4-3-9(15)14-6-1-2-7(10(13)16)8(12)5-6/h1-2,5H,3-4H2,(H2,13,16)(H,14,15)
• InChIKey: ARGCHKWPVYCIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(3-chloropropanamido)benzamide
• IUPAC Traditional name: 2-chloro-4-(3-chloropropanamido)benzamide
• Synonyms: 2-chloro-4-(3-chloropropanamido)benzamide

Database IDs

• MDL Number: MFCD12125312
• PubChem SID: 164334999
• PubChem CID: 43701867

CALCULATED PROPERTIES

• Acid pKa: 12.8962755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4399977
• LogD (pH = 7.4): 1.439998
• Log P: 1.4399977
• Molar Refractivity: 64.2568 cm^3
• Polarizability: 23.728317 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.584

Product Information

• Purity: 95%