1-cyclopropyl-1,4-diazepane

• ChemBase ID: 265873
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: C1(N2CCCNCC2)CC1
• Canonical SMILES: N1CCCN(CC1)C1CC1
• InChI: InChI=1S/C8H16N2/c1-4-9-5-7-10(6-1)8-2-3-8/h8-9H,1-7H2
• InChIKey: KZZRCKSXKSHUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-1,4-diazepane
• IUPAC Traditional name: 1-cyclopropyl-1,4-diazepane
• Synonyms: 1-cyclopropyl-1,4-diazepane

Database IDs

• MDL Number: MFCD14650978
• PubChem SID: 164321783
• PubChem CID: 20348476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.05434
• LogD (pH = 7.4): -2.9051542
• Log P: 0.17976539
• Molar Refractivity: 42.8201 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%