4-(chloromethyl)-2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole hydrochloride

• ChemBase ID: 259954
• Molecular Formular: C8H9Cl2N3S
• Molecular Mass: 250.14816
• Monoisotopic Mass: 248.98942366
• SMILES: c1(c2nc(cs2)CCl)cn(nc1)C.Cl
• Canonical SMILES: ClCc1csc(n1)c1cnn(c1)C.Cl
• InChI: InChI=1S/C8H8ClN3S.ClH/c1-12-4-6(3-10-12)8-11-7(2-9)5-13-8;/h3-5H,2H2,1H3;1H
• InChIKey: HNFUAJWZSJIATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole hydrochloride
• Synonyms: 4-(chloromethyl)-2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole hydrochloride

Database IDs

• MDL Number: MFCD12197079
• PubChem SID: 164315864
• PubChem CID: 42958933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7533143
• LogD (pH = 7.4): 1.753382
• Log P: 1.7533829
• Molar Refractivity: 74.6161 cm^3
• Polarizability: 20.662386 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.445

Product Information

• Purity: 95%