2-(prop-2-en-1-yl)-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 241421
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: n1c([nH]c2c1cccc2)CC=C.Cl
• Canonical SMILES: C=CCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C10H10N2.ClH/c1-2-5-10-11-8-6-3-4-7-9(8)12-10;/h2-4,6-7H,1,5H2,(H,11,12);1H
• InChIKey: YMKIVXYDIHKPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 2-(prop-2-en-1-yl)-1H-1,3-benzodiazole hydrochloride
• Synonyms: 2-(prop-2-en-1-yl)-1H-1,3-benzodiazole hydrochloride

Database IDs

• MDL Number: MFCD22421876
• PubChem SID: 164297331
• PubChem CID: 71756781

CALCULATED PROPERTIES

• Acid pKa: 11.741813
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.020227
• LogD (pH = 7.4): 2.2203376
• Log P: 2.2236853
• Molar Refractivity: 48.6812 cm^3
• Polarizability: 20.016058 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.408

Product Information

• Purity: 95%