octahydro-2H-cyclopenta[b][1,4]oxazepine

• ChemBase ID: 275932
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1C2C(OCCC1)CCC2
• Canonical SMILES: C1CNC2C(OC1)CCC2
• InChI: InChI=1S/C8H15NO/c1-3-7-8(4-1)10-6-2-5-9-7/h7-9H,1-6H2
• InChIKey: NJJUVEHYGBGSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-2H-cyclopenta[b][1,4]oxazepine
• IUPAC Traditional name: octahydro-2H-cyclopenta[b][1,4]oxazepine
• Synonyms: octahydro-2H-cyclopenta[b][1,4]oxazepine

Database IDs

• MDL Number: MFCD12183811
• PubChem SID: 164331842
• PubChem CID: 43498379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.598499
• LogD (pH = 7.4): -1.8675021
• Log P: 0.6184811
• Molar Refractivity: 40.1157 cm^3
• Polarizability: 16.22448 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.496

Product Information

• Purity: 95%