4-ethylazepane

• ChemBase ID: 60424
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: N1CCC(CC)CCC1
• Canonical SMILES: CCC1CCNCCC1
• InChI: InChI=1S/C8H17N/c1-2-8-4-3-6-9-7-5-8/h8-9H,2-7H2,1H3
• InChIKey: TVTNCZUWGNRIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylazepane
• IUPAC Traditional name: 4-ethylazepane
• Synonyms: 4-Ethylazepane

Database IDs

• MDL Number: MFCD12174730
• PubChem SID: 162026165
• PubChem CID: 17996801

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4029541
• LogD (pH = 7.4): -1.1078744
• Log P: 1.833644
• Molar Refractivity: 40.586 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.542

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%