6-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboximidamide dihydrochloride

• ChemBase ID: 265179
• Molecular Formular: C13H13Cl2N5
• Molecular Mass: 310.18182
• Monoisotopic Mass: 309.0548008
• SMILES: n1(cnc2c1cccc2)c1ncc(C(=N)N)cc1.Cl.Cl
• Canonical SMILES: NC(=N)c1ccc(nc1)n1cnc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C13H11N5.2ClH/c14-13(15)9-5-6-12(16-7-9)18-8-17-10-3-1-2-4-11(10)18;;/h1-8H,(H3,14,15);2*1H
• InChIKey: IAYMWMDOPYNPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboximidamide dihydrochloride
• IUPAC Traditional name: 6-(1,3-benzodiazol-1-yl)pyridine-3-carboximidamide dihydrochloride
• Synonyms: 6-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD14705698
• PubChem SID: 164321089
• PubChem CID: 47002342

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5520254
• LogD (pH = 7.4): -1.4044654
• Log P: 1.1354
• Molar Refractivity: 89.7912 cm^3
• Polarizability: 27.057558 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 324 - 326°C
• Hydrophobicity(logP): 1.287

Product Information

• Purity: 95%