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

• ChemBase ID: 67757
• Molecular Formular: C11H15BrN2O2S
• Molecular Mass: 319.218
• Monoisotopic Mass: 318.00376073
• SMILES: C1c2c(CCN1C(=O)OC(C)(C)C)nc(s2)Br
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)Br)OC(C)(C)C
• InChI: InChI=1S/C11H15BrN2O2S/c1-11(2,3)16-10(15)14-5-4-7-8(6-14)17-9(12)13-7/h4-6H2,1-3H3
• InChIKey: RXXKNZKFRAFFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-bromo-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• IUPAC Traditional name: tert-butyl 2-bromo-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• Synonyms: tert-Butyl 2-bromo-6,7-dihydro[1,3]thiazolo[5,4-c]pyridine-5(4H)-carboxylate; 2-Bromo-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine, N-BOC protected; 5-Boc-2-bromo-6,7-dihydro-4H-thiazolo[5,4-c]pyridine

Database IDs

• CAS Number: 365996-06-1
• MDL Number: MFCD09951958
• PubChem SID: 162033492
• PubChem CID: 11162951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7397976
• LogD (pH = 7.4): 2.739799
• Log P: 2.739799
• Molar Refractivity: 69.6502 cm^3
• Polarizability: 27.086956 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%