5-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid

• ChemBase ID: 253366
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: n1c(sc2c1nc(cc2C(=O)O)c1cnccc1)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(nc2c1sc(n2)N1CCCC1)c1cccnc1
• InChI: InChI=1S/C16H14N4O2S/c21-15(22)11-8-12(10-4-3-5-17-9-10)18-14-13(11)23-16(19-14)20-6-1-2-7-20/h3-5,8-9H,1-2,6-7H2,(H,21,22)
• InChIKey: HQOUPAQXUBLOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid
• IUPAC Traditional name: 5-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid
• Synonyms: 5-pyridin-3-yl-2-pyrrolidin-1-yl[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid

Database IDs

• MDL Number: MFCD09040472
• PubChem SID: 164309276
• PubChem CID: 16227786

CALCULATED PROPERTIES

• Acid pKa: 3.3733468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.96731114
• LogD (pH = 7.4): -0.45421857
• Log P: 1.9769341
• Molar Refractivity: 87.851 cm^3
• Polarizability: 34.22439 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 329 - 331°C
• Hydrophobicity(logP): 3.313

Product Information

• Purity: 95%