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

• ChemBase ID: 247411
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: n1c(sc2c1nc(cc2C(=O)O)c1ccccc1)N1CCCCC1
• Canonical SMILES: OC(=O)c1cc(nc2c1sc(n2)N1CCCCC1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c22-17(23)13-11-14(12-7-3-1-4-8-12)19-16-15(13)24-18(20-16)21-9-5-2-6-10-21/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,22,23)
• InChIKey: VOURJZUOTXNCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655425
• PubChem SID: 164303321
• PubChem CID: 2560413

CALCULATED PROPERTIES

• Acid pKa: 3.443752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5084376
• LogD (pH = 7.4): 1.162687
• Log P: 4.5541224
• Molar Refractivity: 94.6089 cm^3
• Polarizability: 36.95345 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 347 - 349°C
• Hydrophobicity(logP): 5.308

Product Information

• Purity: 95%