1-(prop-2-yn-1-yl)azepane

• ChemBase ID: 284272
• Molecular Formular: C9H15N
• Molecular Mass: 137.2221
• Monoisotopic Mass: 137.12044949
• SMILES: C(#C)CN1CCCCCC1
• Canonical SMILES: C#CCN1CCCCCC1
• InChI: InChI=1S/C9H15N/c1-2-7-10-8-5-3-4-6-9-10/h1H,3-9H2
• InChIKey: ZGDDMEFVIIIJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)azepane
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)azepane
• Synonyms: 1-(prop-2-yn-1-yl)azepane

Database IDs

• MDL Number: MFCD14631424
• PubChem SID: 180669803
• PubChem CID: 12688821

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.6100346
• LogD (pH = 7.4): -0.177659
• Log P: 1.7131873
• Molar Refractivity: 44.3113 cm^3
• Polarizability: 17.031796 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.54

Product Information

• Purity: 95%