4-(chloromethyl)-2-(thiophen-2-yl)-1H-imidazole hydrochloride

• ChemBase ID: 236047
• Molecular Formular: C8H8Cl2N2S
• Molecular Mass: 235.13352
• Monoisotopic Mass: 233.97852463
• SMILES: c1(nc(c[nH]1)CCl)c1sccc1.Cl
• Canonical SMILES: ClCc1c[nH]c(n1)c1cccs1.Cl
• InChI: InChI=1S/C8H7ClN2S.ClH/c9-4-6-5-10-8(11-6)7-2-1-3-12-7;/h1-3,5H,4H2,(H,10,11);1H
• InChIKey: ZKIHWRXRXJAZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(thiophen-2-yl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-2-(thiophen-2-yl)-1H-imidazole hydrochloride
• Synonyms: 4-(chloromethyl)-2-(thiophen-2-yl)-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD22196500
• PubChem SID: 164291957
• PubChem CID: 71755630

CALCULATED PROPERTIES

• Acid pKa: 11.382344
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2208588
• LogD (pH = 7.4): 2.323867
• Log P: 2.325408
• Molar Refractivity: 60.349 cm^3
• Polarizability: 19.748678 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.537

Product Information

• Purity: 95%