2-(1H-1,3-benzodiazol-1-yl)pyridine-4-carboximidamide hydrochloride

• ChemBase ID: 265575
• Molecular Formular: C13H12ClN5
• Molecular Mass: 273.72088
• Monoisotopic Mass: 273.07812309
• SMILES: n1(cnc2c1cccc2)c1cc(C(=N)N)ccn1.Cl
• Canonical SMILES: NC(=N)c1ccnc(c1)n1cnc2c1cccc2.Cl
• InChI: InChI=1S/C13H11N5.ClH/c14-13(15)9-5-6-16-12(7-9)18-8-17-10-3-1-2-4-11(10)18;/h1-8H,(H3,14,15);1H
• InChIKey: QKVWIDCBUSXWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)pyridine-4-carboximidamide hydrochloride
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)pyridine-4-carboximidamide hydrochloride
• Synonyms: 2-(1H-1,3-benzodiazol-1-yl)pyridine-4-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD14705796
• PubChem SID: 164321485
• PubChem CID: 47002456

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5650985
• LogD (pH = 7.4): -1.37794
• Log P: 1.1354
• Molar Refractivity: 89.7912 cm^3
• Polarizability: 27.057714 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): 1.287

Product Information

• Purity: 95%