2-(pyridin-4-yl)azepane

• ChemBase ID: 257924
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1C(c2ccncc2)CCCCC1
• Canonical SMILES: C1CCNC(CC1)c1ccncc1
• InChI: InChI=1S/C11H16N2/c1-2-4-11(13-7-3-1)10-5-8-12-9-6-10/h5-6,8-9,11,13H,1-4,7H2
• InChIKey: NBCTZCUNZUISCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)azepane
• IUPAC Traditional name: 2-(pyridin-4-yl)azepane
• Synonyms: 2-pyridin-4-ylazepane

Database IDs

• CAS Number: 383129-02-0
• MDL Number: MFCD02663701
• PubChem SID: 164313834
• PubChem CID: 4373928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5283481
• LogD (pH = 7.4): -0.5820528
• Log P: 1.668624
• Molar Refractivity: 53.5623 cm^3
• Polarizability: 21.29534 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%