2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one hydrochloride

• ChemBase ID: 50746
• Molecular Formular: C7H10ClNOS
• Molecular Mass: 191.6784
• Monoisotopic Mass: 191.01716263
• SMILES: C12=CC(=O)SC1CCNC2.Cl
• Canonical SMILES: O=C1C=C2C(S1)CCNC2.Cl
• InChI: InChI=1S/C7H9NOS.ClH/c9-7-3-5-4-8-2-1-6(5)10-7;/h3,6,8H,1-2,4H2;1H
• InChIKey: PUQKTVAKLPDUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one hydrochloride
• IUPAC Traditional name: 4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one hydrochloride
• Synonyms: 2H,4H,5H,6H,7H,7AH-Thieno[3,2-c]pyridin-2-one hydrochloride; 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridine-2(4H)-one hydrochloride; 5,6,7,7a-Tetrahydro-thieno[3,2-c]pyridin-2(4H)-one Hydrochloride; 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridinone Hydrochloride

Database IDs

• CAS Number: 115473-15-9
• MDL Number: MFCD11111130
• PubChem SID: 162055509
• PubChem CID: 23435874

CALCULATED PROPERTIES

• Acid pKa: 7.013347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5296311
• LogD (pH = 7.4): -1.3668741
• Log P: -1.2662833
• Molar Refractivity: 42.6969 cm^3
• Polarizability: 16.62767 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol; Water
• Apperance: Light Tan Solid
• Melting Point: >210°C (dec); 215 < dec °C
• Hydrophobicity(logP): -0.37

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%