2-methyl-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 112357
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: Cl.Cc1nc2c([nH]1)cccc2
• Canonical SMILES: Cc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C8H8N2.ClH/c1-6-9-7-4-2-3-5-8(7)10-6;/h2-5H,1H3,(H,9,10);1H
• InChIKey: WKFYYUYQBPMMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 2-methylbenaimidazole hydrochloride
• Synonyms: 2-METHYLBENZIMIDAZOLE HYDROCHLORIDE

Database IDs

• PubChem SID: 162106663
• PubChem CID: 80288

CALCULATED PROPERTIES

• Acid pKa: 12.701291
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5915109
• LogD (pH = 7.4): 1.3486457
• Log P: 1.3825687
• Molar Refractivity: 39.4092 cm^3
• Polarizability: 16.465805 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223612

MP Biomedicals Rare Chemical collection