(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride

• ChemBase ID: 121279
• Molecular Formular: C9H12Cl3N3
• Molecular Mass: 268.57068
• Monoisotopic Mass: 267.00968044
• SMILES: n1c(n(c2c1cc(cc2)Cl)C)CN.Cl.Cl
• Canonical SMILES: NCc1nc2c(n1C)ccc(c2)Cl.Cl.Cl
• InChI: InChI=1S/C9H10ClN3.2ClH/c1-13-8-3-2-6(10)4-7(8)12-9(13)5-11;;/h2-4H,5,11H2,1H3;2*1H
• InChIKey: JYDDCONXAHKWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (5-chloro-1-methyl-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• Synonyms: (5-chloro-1-methyl-1H-benzo[d]imidazol-2-yl)methanamine dihydrochloride

Database IDs

• PubChem SID: 162215632
• PubChem CID: 71308086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1742424
• LogD (pH = 7.4): 0.5143305
• Log P: 1.2861596
• Molar Refractivity: 52.4704 cm^3
• Polarizability: 21.63774 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl