4-(chloromethyl)-2-(5-methylfuran-2-yl)-1,3-thiazole

• ChemBase ID: 257327
• Molecular Formular: C9H8ClNOS
• Molecular Mass: 213.68392
• Monoisotopic Mass: 213.00151256
• SMILES: c1(nc(cs1)CCl)c1oc(cc1)C
• Canonical SMILES: ClCc1csc(n1)c1ccc(o1)C
• InChI: InChI=1S/C9H8ClNOS/c1-6-2-3-8(12-6)9-11-7(4-10)5-13-9/h2-3,5H,4H2,1H3
• InChIKey: IAMVQVPMFFBBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(5-methylfuran-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(5-methylfuran-2-yl)-1,3-thiazole
• Synonyms: 4-(chloromethyl)-2-(5-methyl-2-furyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD11505392
• PubChem SID: 164313237
• PubChem CID: 39869996

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5853224
• LogD (pH = 7.4): 2.5853307
• Log P: 2.5853307
• Molar Refractivity: 63.2533 cm^3
• Polarizability: 20.726269 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.031

Product Information

• Purity: 95%