5,6-dimethyl-1-(prop-2-yn-1-yl)-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 272565
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: n1c2c(n(c1)CC#C)cc(c(c2)C)C.Cl
• Canonical SMILES: C#CCn1cnc2c1cc(C)c(c2)C.Cl
• InChI: InChI=1S/C12H12N2.ClH/c1-4-5-14-8-13-11-6-9(2)10(3)7-12(11)14;/h1,6-8H,5H2,2-3H3;1H
• InChIKey: DMOZYEROBWHJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1-(prop-2-yn-1-yl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 5,6-dimethyl-1-(prop-2-yn-1-yl)-1,3-benzodiazole hydrochloride
• Synonyms: 5,6-dimethyl-1-(prop-2-yn-1-yl)-1H-1,3-benzodiazole hydrochloride

Database IDs

• MDL Number: MFCD18380716
• PubChem SID: 164328475
• PubChem CID: 50988130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1766098
• LogD (pH = 7.4): 2.7169714
• Log P: 2.7381058
• Molar Refractivity: 57.5278 cm^3
• Polarizability: 22.657951 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.629

Product Information

• Purity: 95%