1-(thiophene-2-carbonyl)-1,4-diazepane hydrochloride

• ChemBase ID: 273752
• Molecular Formular: C10H15ClN2OS
• Molecular Mass: 246.7569
• Monoisotopic Mass: 246.05936179
• SMILES: C(=O)(N1CCCNCC1)c1sccc1.Cl
• Canonical SMILES: O=C(c1cccs1)N1CCNCCC1.Cl
• InChI: InChI=1S/C10H14N2OS.ClH/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12;/h1,3,8,11H,2,4-7H2;1H
• InChIKey: HSCJSTISJXGVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)-1,4-diazepane hydrochloride
• Synonyms: 1-[(thiophen-2-yl)carbonyl]-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD18785553
• PubChem SID: 164329662
• PubChem CID: 53522783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.170744
• LogD (pH = 7.4): -0.5378511
• Log P: 0.708151
• Molar Refractivity: 57.4405 cm^3
• Polarizability: 21.84916 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.405

Product Information

• Purity: 95%