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

• ChemBase ID: 288117
• Molecular Formular: C11H15BrN2O2S
• Molecular Mass: 319.218
• Monoisotopic Mass: 318.00376073
• SMILES: O=C(N1CCc2sc(Br)nc2C1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(s2)Br)OC(C)(C)C
• InChI: InChI=1S/C11H15BrN2O2S/c1-11(2,3)16-10(15)14-5-4-8-7(6-14)13-9(12)17-8/h4-6H2,1-3H3
• InChIKey: KIUXKAOCQBIEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1253654-37-3
• PubChem SID: 180673648
• PubChem CID: 71302477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7914464
• LogD (pH = 7.4): 2.7914474
• Log P: 2.7914474
• Molar Refractivity: 69.8162 cm^3
• Polarizability: 27.086206 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%