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

• ChemBase ID: 115342
• Molecular Formular: C14H11N3O2S
• Molecular Mass: 285.32104
• Monoisotopic Mass: 285.05719761
• SMILES: n1c2c(c(cc(n2)c2ccccc2)C(=O)OC)sc1N
• Canonical SMILES: COC(=O)c1cc(nc2c1sc(n2)N)c1ccccc1
• InChI: InChI=1S/C14H11N3O2S/c1-19-13(18)9-7-10(8-5-3-2-4-6-8)16-12-11(9)20-14(15)17-12/h2-7H,1H3,(H2,15,16,17)
• InChIKey: AMQVFSSHASRAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652872
• PubChem SID: 162100778
• PubChem CID: 33676963

CALCULATED PROPERTIES

• Acid pKa: 15.892755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1126776
• LogD (pH = 7.4): 3.1126807
• Log P: 3.1126807
• Molar Refractivity: 77.5078 cm^3
• Polarizability: 30.569065 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.719

Product Information

• Purity: 95+%