5-(pyridin-3-yl)thiophene-2-carboxylic acid hydrochloride

• ChemBase ID: 240443
• Molecular Formular: C10H8ClNO2S
• Molecular Mass: 241.69402
• Monoisotopic Mass: 240.99642718
• SMILES: s1c(ccc1c1cnccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccc(s1)c1cccnc1.Cl
• InChI: InChI=1S/C10H7NO2S.ClH/c12-10(13)9-4-3-8(14-9)7-2-1-5-11-6-7;/h1-6H,(H,12,13);1H
• InChIKey: LOYYXDUQASQOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)thiophene-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(pyridin-3-yl)thiophene-2-carboxylic acid hydrochloride
• Synonyms: 5-(pyridin-3-yl)thiophene-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22392145
• PubChem SID: 164296353
• PubChem CID: 71756554

CALCULATED PROPERTIES

• Acid pKa: 3.2607214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03551669
• LogD (pH = 7.4): -1.375779
• Log P: 0.96043175
• Molar Refractivity: 52.9675 cm^3
• Polarizability: 21.38517 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%