2-methylazepane

• ChemBase ID: 60494
• Molecular Formular: C7H15N
• Molecular Mass: 113.2007
• Monoisotopic Mass: 113.12044949
• SMILES: N1C(C)CCCCC1
• Canonical SMILES: CC1CCCCCN1
• InChI: InChI=1S/C7H15N/c1-7-5-3-2-4-6-8-7/h7-8H,2-6H2,1H3
• InChIKey: LGONGMXQDFYGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylazepane
• IUPAC Traditional name: 2-methylazepane
• Synonyms: 2-Methylazepane

Database IDs

• MDL Number: MFCD11036360
• PubChem SID: 162026235
• PubChem CID: 238104

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7190995
• LogD (pH = 7.4): -1.4709504
• Log P: 1.5186313
• Molar Refractivity: 35.8552 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.013

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%