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

• ChemBase ID: 281302
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: c12nc(sc1CCN(C(=O)OC(C)(C)C)C2)N
• Canonical SMILES: O=C(N1CCc2c(C1)nc(s2)N)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O2S/c1-11(2,3)16-10(15)14-5-4-8-7(6-14)13-9(12)17-8/h4-6H2,1-3H3,(H2,12,13)
• InChIKey: UPBCRQUYNFQJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11045435
• PubChem SID: 180666833
• PubChem CID: 39872011

CALCULATED PROPERTIES

• Acid pKa: 16.553442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5643423
• LogD (pH = 7.4): 1.582468
• Log P: 1.5827043
• Molar Refractivity: 66.3651 cm^3
• Polarizability: 25.210997 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%