1-(prop-2-yn-1-yl)-2-(thiophen-2-yl)-1H-imidazole hydrochloride

• ChemBase ID: 272566
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: c1(n(ccn1)CC#C)c1sccc1.Cl
• Canonical SMILES: C#CCn1ccnc1c1cccs1.Cl
• InChI: InChI=1S/C10H8N2S.ClH/c1-2-6-12-7-5-11-10(12)9-4-3-8-13-9;/h1,3-5,7-8H,6H2;1H
• InChIKey: VGSVTEUJVQHKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)-2-(thiophen-2-yl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)-2-(thiophen-2-yl)imidazole hydrochloride
• Synonyms: 1-(prop-2-yn-1-yl)-2-(thiophen-2-yl)-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD18380717
• PubChem SID: 164328476
• PubChem CID: 50988037

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.880946
• LogD (pH = 7.4): 2.104456
• Log P: 2.1084533
• Molar Refractivity: 63.4812 cm^3
• Polarizability: 20.49859 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%