2-chloro-4H,6H,7H-pyrano[4,3-d][1,3]thiazole

• ChemBase ID: 65205
• Molecular Formular: C6H6ClNOS
• Molecular Mass: 175.63594
• Monoisotopic Mass: 174.9858625
• SMILES: C1OCc2sc(nc2C1)Cl
• Canonical SMILES: Clc1nc2c(s1)COCC2
• InChI: InChI=1S/C6H6ClNOS/c7-6-8-4-1-2-9-3-5(4)10-6/h1-3H2
• InChIKey: BTSMTJZXDAFYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4H,6H,7H-pyrano[4,3-d][1,3]thiazole
• IUPAC Traditional name: 2-chloro-4H,6H,7H-pyrano[4,3-d][1,3]thiazole
• Synonyms: 2-Chloro-6,7-dihydro-4H-pyrano[4,3-d]thiazole

Database IDs

• CAS Number: 259810-13-4
• MDL Number: MFCD13189990
• PubChem SID: 162030944
• PubChem CID: 22710146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6239797
• LogD (pH = 7.4): 1.623981
• Log P: 1.623981
• Molar Refractivity: 40.3753 cm^3
• Polarizability: 15.616718 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%