6-amino-4H,5H,6H,7H,8H-thieno[3,2-b]azepin-5-one hydrochloride

• ChemBase ID: 249198
• Molecular Formular: C8H11ClN2OS
• Molecular Mass: 218.70374
• Monoisotopic Mass: 218.02806166
• SMILES: N1c2c(scc2)CCC(C1=O)N.Cl
• Canonical SMILES: O=C1Nc2ccsc2CCC1N.Cl
• InChI: InChI=1S/C8H10N2OS.ClH/c9-5-1-2-7-6(3-4-12-7)10-8(5)11;/h3-5H,1-2,9H2,(H,10,11);1H
• InChIKey: RRRGPCFKJJODFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4H,5H,6H,7H,8H-thieno[3,2-b]azepin-5-one hydrochloride
• IUPAC Traditional name: 6-amino-4H,6H,7H,8H-thieno[3,2-b]azepin-5-one hydrochloride
• Synonyms: 6-amino-4H,5H,6H,7H,8H-thieno[3,2-b]azepin-5-one hydrochloride

Database IDs

• PubChem SID: 164305108
• PubChem CID: 71758689

CALCULATED PROPERTIES

• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.239481
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6844277
• LogD (pH = 7.4): -0.024477983
• Log P: 0.89612114
• Molar Refractivity: 48.9805 cm^3
• Polarizability: 18.363235 Å^3

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 0.524

Product Information

• Purity: 95%