5-amino-2-chloro-N-(pyridin-3-yl)benzamide dihydrochloride

• ChemBase ID: 123608
• Molecular Formular: C12H12Cl3N3O
• Molecular Mass: 320.60218
• Monoisotopic Mass: 319.00459506
• SMILES: c1(C(=O)Nc2cnccc2)c(ccc(c1)N)Cl.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)C(=O)Nc1cccnc1)Cl.Cl.Cl
• InChI: InChI=1S/C12H10ClN3O.2ClH/c13-11-4-3-8(14)6-10(11)12(17)16-9-2-1-5-15-7-9;;/h1-7H,14H2,(H,16,17);2*1H
• InChIKey: KRMTYIQCRKEJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-(pyridin-3-yl)benzamide dihydrochloride
• IUPAC Traditional name: 5-amino-2-chloro-N-(pyridin-3-yl)benzamide dihydrochloride
• Synonyms: 5-amino-2-chloro-N-(pyridin-3-yl)benzamide dihydrochloride

Database IDs

• PubChem SID: 162217961
• PubChem CID: 50851048

CALCULATED PROPERTIES

• Acid pKa: 10.749165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5941391
• LogD (pH = 7.4): 1.6215715
• Log P: 1.622577
• Molar Refractivity: 68.9398 cm^3
• Polarizability: 25.065369 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl