1-(thiophene-3-carbonyl)-1,4-diazepane hydrochloride

• ChemBase ID: 270670
• Molecular Formular: C10H15ClN2OS
• Molecular Mass: 246.7569
• Monoisotopic Mass: 246.05936179
• SMILES: C(=O)(c1cscc1)N1CCCNCC1.Cl
• Canonical SMILES: O=C(c1ccsc1)N1CCNCCC1.Cl
• InChI: InChI=1S/C10H14N2OS.ClH/c13-10(9-2-7-14-8-9)12-5-1-3-11-4-6-12;/h2,7-8,11H,1,3-6H2;1H
• InChIKey: ONYMMDBBVZOWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-3-carbonyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(thiophene-3-carbonyl)-1,4-diazepane hydrochloride
• Synonyms: 1-[(thiophen-3-yl)carbonyl]-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD17480449
• PubChem SID: 164326580
• PubChem CID: 50988755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3031945
• LogD (pH = 7.4): -0.67030895
• Log P: 0.57571155
• Molar Refractivity: 57.6564 cm^3
• Polarizability: 21.84373 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.405

Product Information

• Purity: 95%