thieno[3,2-b]pyridine-5-carboxylic acid

• ChemBase ID: 276844
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: n1c2ccsc2ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)ccs2
• InChI: InChI=1S/C8H5NO2S/c10-8(11)6-1-2-7-5(9-6)3-4-12-7/h1-4H,(H,10,11)
• InChIKey: CWBYTSQAVGCXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[3,2-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: thieno[3,2-b]pyridine-5-carboxylic acid
• Synonyms: thieno[3,2-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD01927157
• PubChem SID: 164332754
• PubChem CID: 12210216

CALCULATED PROPERTIES

• Acid pKa: 0.7293435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15425411
• LogD (pH = 7.4): -1.2836279
• Log P: 2.0608819
• Molar Refractivity: 43.7534 cm^3
• Polarizability: 17.948133 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.378

Product Information

• Purity: 95%