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

• ChemBase ID: 247410
• Molecular Formular: C20H21N3O4S
• Molecular Mass: 399.46344
• Monoisotopic Mass: 399.12527717
• SMILES: n1c(sc2c1nc(cc2C(=O)O)c1cc(c(cc1)OC)OC)N1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)c1nc2nc(sc2c(c1)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C20H21N3O4S/c1-26-15-7-6-12(10-16(15)27-2)14-11-13(19(24)25)17-18(21-14)22-20(28-17)23-8-4-3-5-9-23/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,24,25)
• InChIKey: ZBLKPNYMTKPSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655424
• PubChem SID: 164303320
• PubChem CID: 2560376

CALCULATED PROPERTIES

• Acid pKa: 3.443684
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1930299
• LogD (pH = 7.4): 0.84732586
• Log P: 4.23878
• Molar Refractivity: 107.5353 cm^3
• Polarizability: 42.00063 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 5.036

Product Information

• Purity: 95%