5-ethyl-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 240960
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: n1c2c([nH]c1)ccc(c2)CC.Cl
• Canonical SMILES: CCc1ccc2c(c1)nc[nH]2.Cl
• InChI: InChI=1S/C9H10N2.ClH/c1-2-7-3-4-8-9(5-7)11-6-10-8;/h3-6H,2H2,1H3,(H,10,11);1H
• InChIKey: PZNUMMFMDFMXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 5-ethyl-1H-1,3-benzodiazole hydrochloride
• Synonyms: 5-ethyl-1H-1,3-benzodiazole hydrochloride

Database IDs

• MDL Number: MFCD22421791
• PubChem SID: 164296870
• PubChem CID: 71756670

CALCULATED PROPERTIES

• Acid pKa: 12.493814
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6443512
• LogD (pH = 7.4): 2.1951778
• Log P: 2.217494
• Molar Refractivity: 44.6107 cm^3
• Polarizability: 18.312387 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.593

Product Information

• Purity: 95%