3-(1,3-thiazol-2-yl)oxetan-3-ol

• ChemBase ID: 299732
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: O1CC(C1)(O)c1sccn1
• Canonical SMILES: OC1(COC1)c1nccs1
• InChI: InChI=1S/C6H7NO2S/c8-6(3-9-4-6)5-7-1-2-10-5/h1-2,8H,3-4H2
• InChIKey: XHKXULROAWMQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-thiazol-2-yl)oxetan-3-ol
• IUPAC Traditional name: 3-(1,3-thiazol-2-yl)oxetan-3-ol
• Synonyms: 3-(2-Thiazolyl)-3-oxetanol

Database IDs

• CAS Number: 1272412-63-1
• MDL Number: MFCD18325136
• PubChem SID: 180685263
• PubChem CID: 66521762

CALCULATED PROPERTIES

• Acid pKa: 11.594773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0072046104
• LogD (pH = 7.4): 0.0072405348
• Log P: 0.007269048
• Molar Refractivity: 36.1938 cm^3
• Polarizability: 14.316799 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%