4-(pyrrolidin-1-yl)azepane

• ChemBase ID: 277285
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: N1(C2CCNCCC2)CCCC1
• Canonical SMILES: N1CCCC(CC1)N1CCCC1
• InChI: InChI=1S/C10H20N2/c1-2-9-12(8-1)10-4-3-6-11-7-5-10/h10-11H,1-9H2
• InChIKey: NBJVJNQGFQFOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)azepane
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)azepane
• Synonyms: 4-(pyrrolidin-1-yl)azepane

Database IDs

• MDL Number: MFCD19598011
• PubChem SID: 164333195
• PubChem CID: 53621929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.650885
• LogD (pH = 7.4): -3.8547447
• Log P: 0.75708777
• Molar Refractivity: 52.3301 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.903

Product Information

• Purity: 95%