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

• ChemBase ID: 266256
• Molecular Formular: C13H12ClN5S
• Molecular Mass: 305.78588
• Monoisotopic Mass: 305.05019409
• SMILES: c1(nc2c([nH]1)cccc2)Sc1nccc(C(=N)N)c1.Cl
• Canonical SMILES: NC(=N)c1ccnc(c1)Sc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C13H11N5S.ClH/c14-12(15)8-5-6-16-11(7-8)19-13-17-9-3-1-2-4-10(9)18-13;/h1-7H,(H3,14,15)(H,17,18);1H
• InChIKey: KPWRXROBPCYAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209631
• PubChem SID: 164322166
• PubChem CID: 47002641

CALCULATED PROPERTIES

• Acid pKa: 9.733301
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.009338789
• LogD (pH = 7.4): 0.119341485
• Log P: 1.5966296
• Molar Refractivity: 86.955 cm^3
• Polarizability: 30.104404 Å^3
• Polar Surface Area: 91.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.478

Product Information

• Purity: 95%