4H,5H,6H,7H-thieno[2,3-c]pyridine hydrochloride

• ChemBase ID: 55826
• Molecular Formular: C7H10ClNS
• Molecular Mass: 175.679
• Monoisotopic Mass: 175.02224801
• SMILES: s1ccc2c1CNCC2.Cl
• Canonical SMILES: C1NCc2c(C1)ccs2.Cl
• InChI: InChI=1S/C7H9NS.ClH/c1-3-8-5-7-6(1)2-4-9-7;/h2,4,8H,1,3,5H2;1H
• InChIKey: VQEOIFRMJGFLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H-thieno[2,3-c]pyridine hydrochloride
• IUPAC Traditional name: 4H,5H,6H,7H-thieno[2,3-c]pyridine hydrochloride
• Synonyms: 4,5,6,7-Tetrahydrothieno[2,3-c]pyridine hydrochloride; 4H,5H,6H,7H-thieno[2,3-c]pyridine hydrochloride

Database IDs

• CAS Number: 28783-38-2
• MDL Number: MFCD08448167; MFCD09265521
• PubChem SID: 162060589
• PubChem CID: 25067333

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5463946
• LogD (pH = 7.4): -0.06389498
• Log P: 1.4843645
• Molar Refractivity: 39.5055 cm^3
• Polarizability: 15.211948 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 204 - 206°C; 208-210°C
• Hydrophobicity(logP): 1.241

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - T295740

Used for preparation of thieno-tetrahydropyridines useful as class III antiarrhythmic agents.

REFERENCES

• Bahekar, R., et al.: Bioorg. Med. Chem., 15, 5950 (2007)
• Hayakawa, M., et al.: Bioorg. Med. Chem. Lett., 17, 2438 (2007)