4H,5H,6H,7H,8H-thieno[3,2-c]azepine hydrochloride

• ChemBase ID: 271826
• Molecular Formular: C8H12ClNS
• Molecular Mass: 189.70558
• Monoisotopic Mass: 189.03789807
• SMILES: c12c(scc1)CCCNC2.Cl
• Canonical SMILES: C1CCc2c(CN1)ccs2.Cl
• InChI: InChI=1S/C8H11NS.ClH/c1-2-8-7(3-5-10-8)6-9-4-1;/h3,5,9H,1-2,4,6H2;1H
• InChIKey: XTDWDTUSASKZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H-thieno[3,2-c]azepine hydrochloride
• IUPAC Traditional name: 4H,5H,6H,7H,8H-thieno[3,2-c]azepine hydrochloride
• Synonyms: 4H,5H,6H,7H,8H-thieno[3,2-c]azepine hydrochloride

Database IDs

• MDL Number: MFCD18089434
• PubChem SID: 164327736
• PubChem CID: 20481341

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2435206
• LogD (pH = 7.4): -0.14598314
• Log P: 1.9289331
• Molar Refractivity: 44.2605 cm^3
• Polarizability: 17.05457 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.65

Product Information

• Purity: 95%