1-methanesulfonyl-1,4-diazepane hydrochloride

• ChemBase ID: 34605
• Molecular Formular: C6H15ClN2O2S
• Molecular Mass: 214.7135
• Monoisotopic Mass: 214.05427641
• SMILES: C1CNCCCN1S(=O)(=O)C.Cl
• Canonical SMILES: CS(=O)(=O)N1CCNCCC1.Cl
• InChI: InChI=1S/C6H14N2O2S.ClH/c1-11(9,10)8-5-2-3-7-4-6-8;/h7H,2-6H2,1H3;1H
• InChIKey: GHIUUQNSPNRPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-methanesulfonyl-1,4-diazepane hydrochloride
• Synonyms: 1-(Methylsulfonyl)-1,4-diazepane hydrochloride; 1-(Methylsulfonyl)-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD09376386
• PubChem SID: 160997912
• PubChem CID: 17466453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0247355
• LogD (pH = 7.4): -2.2907
• Log P: -1.563866
• Molar Refractivity: 43.4811 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): -0.563

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H15ClN2O2S

DETAILS

Sigma Aldrich - CBR00825

Other Notes
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Legal Information
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