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

• ChemBase ID: 272505
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: n1cn(c2c1cccc2)CC#C.Cl
• Canonical SMILES: C#CCn1cnc2c1cccc2.Cl
• InChI: InChI=1S/C10H8N2.ClH/c1-2-7-12-8-11-9-5-3-4-6-10(9)12;/h1,3-6,8H,7H2;1H
• InChIKey: RXVLCKHFDWTWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380703
• PubChem SID: 164328415
• PubChem CID: 50988039

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.448632
• LogD (pH = 7.4): 1.70622
• Log P: 1.7112631
• Molar Refractivity: 47.4454 cm^3
• Polarizability: 19.13187 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.681

Product Information

• Purity: 95%