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

• ChemBase ID: 64639
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: c12c(nc(s1)N)CCN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)N)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O2S/c1-11(2,3)16-10(15)14-5-4-7-8(6-14)17-9(12)13-7/h4-6H2,1-3H3,(H2,12,13)
• InChIKey: BMLHPGOMLGKYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 365996-05-0
• MDL Number: MFCD08448157
• PubChem SID: 162030378
• PubChem CID: 11357283

CALCULATED PROPERTIES

• Acid pKa: 16.545935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.505428
• LogD (pH = 7.4): 1.5307231
• Log P: 1.5310559
• Molar Refractivity: 66.1991 cm^3
• Polarizability: 25.21181 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.815

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%