2-(5-chloropyridin-2-yl)-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 236761
• Molecular Formular: C12H11Cl3N4
• Molecular Mass: 317.60154
• Monoisotopic Mass: 316.00492941
• SMILES: n1c([nH]c2c1cc(N)cc2)c1ncc(cc1)Cl.Cl.Cl
• Canonical SMILES: Clc1ccc(nc1)c1nc2c([nH]1)ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C12H9ClN4.2ClH/c13-7-1-3-10(15-6-7)12-16-9-4-2-8(14)5-11(9)17-12;;/h1-6H,14H2,(H,16,17);2*1H
• InChIKey: TXLUGEKVWCNLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloropyridin-2-yl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-(5-chloropyridin-2-yl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 2-(5-chloropyridin-2-yl)-1H-1,3-benzodiazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD22369854
• PubChem SID: 164292671
• PubChem CID: 71755780

CALCULATED PROPERTIES

• Polarizability: 27.039968 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.443537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2197974
• LogD (pH = 7.4): 2.2274375
• Log P: 2.2275708
• Molar Refractivity: 77.0464 cm^3

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 2.746

Product Information

• Purity: 95%