5-methyl-1,4-diazepane

• ChemBase ID: 286887
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: CC1NCCNCC1
• Canonical SMILES: CC1NCCNCC1
• InChI: InChI=1S/C6H14N2/c1-6-2-3-7-4-5-8-6/h6-8H,2-5H2,1H3
• InChIKey: PCSCFJLGJHWKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,4-diazepane
• IUPAC Traditional name: 5-methyl-1,4-diazepane
• Synonyms: 5-Methyl-[1,4]diazepane

Database IDs

• CAS Number: 22777-05-5
• PubChem SID: 180672418
• PubChem CID: 18545617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.365036
• LogD (pH = 7.4): -3.323531
• Log P: -0.25227207
• Molar Refractivity: 34.733 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%