methyl 2-amino-5-methyl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylate

• ChemBase ID: 272504
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: n1c2c(c(C(=O)OC)cc(n2)C)sc1N
• Canonical SMILES: COC(=O)c1cc(C)nc2c1sc(n2)N
• InChI: InChI=1S/C9H9N3O2S/c1-4-3-5(8(13)14-2)6-7(11-4)12-9(10)15-6/h3H,1-2H3,(H2,10,11,12)
• InChIKey: WOQVEUMLOZQOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-methyl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-methyl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylate
• Synonyms: methyl 2-amino-5-methyl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylate

Database IDs

• MDL Number: MFCD18483180
• PubChem SID: 164328414
• PubChem CID: 52908196

CALCULATED PROPERTIES

• Acid pKa: 15.894105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2109717
• LogD (pH = 7.4): 1.210975
• Log P: 1.210975
• Molar Refractivity: 57.3351 cm^3
• Polarizability: 21.450958 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%