1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}ethan-1-one

• ChemBase ID: 117351
• Molecular Formular: C8H11N3OS
• Molecular Mass: 197.25744
• Monoisotopic Mass: 197.06228299
• SMILES: c12c(nc(s1)N)CCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C8H11N3OS/c1-5(12)11-3-2-6-7(4-11)13-8(9)10-6/h2-4H2,1H3,(H2,9,10)
• InChIKey: FNPABBLKLMLVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}ethanone
• Synonyms: 1-(2-Amino-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-5-yl)-ethanone

Database IDs

• MDL Number: MFCD10010939
• PubChem SID: 162102000
• PubChem CID: 15017650

CALCULATED PROPERTIES

• Acid pKa: 16.546246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16787066
• LogD (pH = 7.4): -0.14252836
• Log P: -0.1421949
• Molar Refractivity: 50.7699 cm^3
• Polarizability: 18.992981 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.023

Product Information

• Purity: 95+%