tert-butyl 2-chloro-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

• ChemBase ID: 292802
• Molecular Formular: C11H15ClN2O2S
• Molecular Mass: 274.767
• Monoisotopic Mass: 274.05427641
• SMILES: CC(C)(C)OC(=O)N1CCc2c(C1)sc(Cl)n2
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)Cl)OC(C)(C)C
• InChI: InChI=1S/C11H15ClN2O2S/c1-11(2,3)16-10(15)14-5-4-7-8(6-14)17-9(12)13-7/h4-6H2,1-3H3
• InChIKey: PVRYZNJYTDBLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-chloro-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• IUPAC Traditional name: tert-butyl 2-chloro-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• Synonyms: tert-Butyl 2-chloro-6,7-dihydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate

Database IDs

• CAS Number: 1221931-40-3
• PubChem SID: 180678333
• PubChem CID: 68221681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5897448
• LogD (pH = 7.4): 2.5897462
• Log P: 2.5897462
• Molar Refractivity: 67.0513 cm^3
• Polarizability: 26.106558 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%