4-(chloromethyl)-2-(oxolan-2-yl)-1,3-thiazole

• ChemBase ID: 244014
• Molecular Formular: C8H10ClNOS
• Molecular Mass: 203.6891
• Monoisotopic Mass: 203.01716263
• SMILES: n1c(scc1CCl)C1OCCC1
• Canonical SMILES: ClCc1csc(n1)C1CCCO1
• InChI: InChI=1S/C8H10ClNOS/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h5,7H,1-4H2
• InChIKey: DFFJFRZVYYPJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(oxolan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(oxolan-2-yl)-1,3-thiazole
• Synonyms: 4-(chloromethyl)-2-(oxolan-2-yl)-1,3-thiazole

Database IDs

• MDL Number: MFCD21193532
• PubChem SID: 164299924
• PubChem CID: 65331177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.867431
• LogD (pH = 7.4): 1.8674493
• Log P: 1.8674495
• Molar Refractivity: 48.7915 cm^3
• Polarizability: 19.175167 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.99

Product Information

• Purity: 95%