oxepan-4-amine

• ChemBase ID: 247473
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: O1CCC(N)CCC1
• Canonical SMILES: NC1CCOCCC1
• InChI: InChI=1S/C6H13NO/c7-6-2-1-4-8-5-3-6/h6H,1-5,7H2
• InChIKey: JWKWKYIUVWBSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxepan-4-amine
• IUPAC Traditional name: oxepan-4-amine
• Synonyms: oxepan-4-amine

Database IDs

• MDL Number: MFCD16038648
• PubChem SID: 164303383
• PubChem CID: 19101438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1739593
• LogD (pH = 7.4): -2.8544078
• Log P: -0.1469101
• Molar Refractivity: 33.0389 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.473

Product Information

• Purity: 95%