1,3-dimethyl-1,4-diazepane dihydrochloride

• ChemBase ID: 144031
• Molecular Formular: C7H18Cl2N2
• Molecular Mass: 201.13722
• Monoisotopic Mass: 200.08470395
• SMILES: CC1CN(CCCN1)C.Cl.Cl
• Canonical SMILES: CN1CCCNC(C1)C.Cl.Cl
• InChI: InChI=1S/C7H16N2.2ClH/c1-7-6-9(2)5-3-4-8-7;;/h7-8H,3-6H2,1-2H3;2*1H
• InChIKey: PJISCTBDKOFWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1,3-dimethyl-1,4-diazepane dihydrochloride
• Synonyms: 1,3-Dimethyl-1,4-diazepane dihydrochloride

Database IDs

• MDL Number: MFCD13193864
• PubChem SID: 162238248
• PubChem CID: 53398805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.24516
• LogD (pH = 7.4): -3.1236467
• Log P: 0.13077587
• Molar Refractivity: 40.0277 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H18Cl2N2

DETAILS

Sigma Aldrich - CBR00656

Other Notes
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Legal Information
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