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

• ChemBase ID: 246688
• Molecular Formular: C18H16ClN3O2S
• Molecular Mass: 373.85654
• Monoisotopic Mass: 373.06517545
• SMILES: n1c(sc2c1nc(cc2C(=O)O)c1cc(Cl)ccc1)N1CCCCC1
• Canonical SMILES: Clc1cccc(c1)c1nc2nc(sc2c(c1)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C18H16ClN3O2S/c19-12-6-4-5-11(9-12)14-10-13(17(23)24)15-16(20-14)21-18(25-15)22-7-2-1-3-8-22/h4-6,9-10H,1-3,7-8H2,(H,23,24)
• InChIKey: NQUARGOVHABFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655339
• PubChem SID: 164302598
• PubChem CID: 2560357

CALCULATED PROPERTIES

• Acid pKa: 3.4436707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1124048
• LogD (pH = 7.4): 1.7667096
• Log P: 5.1581674
• Molar Refractivity: 99.4137 cm^3
• Polarizability: 38.8273 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 199 - 203°C
• Hydrophobicity(logP): 6.022

Product Information

• Purity: 95%