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

• ChemBase ID: 266694
• Molecular Formular: C14H13ClN4
• Molecular Mass: 272.73282
• Monoisotopic Mass: 272.08287412
• SMILES: n1(cnc2c1cccc2)c1ccc(C(=N)N)cc1.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)n1cnc2c1cccc2.Cl
• InChI: InChI=1S/C14H12N4.ClH/c15-14(16)10-5-7-11(8-6-10)18-9-17-12-3-1-2-4-13(12)18;/h1-9H,(H3,15,16);1H
• InChIKey: MKZWCFNEAAAFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040033
• PubChem SID: 164322604
• PubChem CID: 47002796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.97534263
• LogD (pH = 7.4): -0.82419986
• Log P: 1.7487
• Molar Refractivity: 91.6346 cm^3
• Polarizability: 28.689285 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.315

Product Information

• Purity: 95%