2-(4-methoxyphenyl)azepane

• ChemBase ID: 19349
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1C(c2ccc(cc2)OC)CCCCC1
• Canonical SMILES: COc1ccc(cc1)C1CCCCCN1
• InChI: InChI=1S/C13H19NO/c1-15-12-8-6-11(7-9-12)13-5-3-2-4-10-14-13/h6-9,13-14H,2-5,10H2,1H3
• InChIKey: WWJBDSBGLBEFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)azepane
• IUPAC Traditional name: 2-(4-methoxyphenyl)azepane
• Synonyms: 2-(4-Methoxy-phenyl)-azepane; 2-(4-methoxyphenyl)azepane

Database IDs

• CAS Number: 168890-46-8
• MDL Number: MFCD02663710
• PubChem SID: 160982656
• PubChem CID: 3499053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4872289
• LogD (pH = 7.4): 0.25888303
• Log P: 2.7286253
• Molar Refractivity: 62.1824 cm^3
• Polarizability: 24.711994 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 2.971

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%