(2S)-2-methyl-1,4-diazepane

• ChemBase ID: 801474
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: C1N[C@H](CNCC1)C
• Canonical SMILES: C[C@H]1CNCCCN1
• InChI: InChI=1S/C6H14N2/c1-6-5-7-3-2-4-8-6/h6-8H,2-5H2,1H3/t6-/m0/s1
• InChIKey: KMRLPKVQSAHVSQ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-1,4-diazepane
• IUPAC Traditional name: (2S)-2-methyl-1,4-diazepane
• Synonyms: (2S)-2-METHYL-1,4-DIAZEPANE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.4533663
• LogD (pH = 7.4): -3.4157267
• 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: 98%