10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 56280
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1c2c(c(cc1)OC)OCCCNC2
• Canonical SMILES: COc1cccc2c1OCCCNC2
• InChI: InChI=1S/C11H15NO2/c1-13-10-5-2-4-9-8-12-6-3-7-14-11(9)10/h2,4-5,12H,3,6-8H2,1H3
• InChIKey: HXTYUGLBGRVXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• Synonyms: 10-Methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

Database IDs

• CAS Number: 938459-13-3
• MDL Number: MFCD09055380
• PubChem SID: 162061043
• PubChem CID: 28065231

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9505597
• LogD (pH = 7.4): -0.5071391
• Log P: 1.1046869
• Molar Refractivity: 55.1288 cm^3
• Polarizability: 21.681358 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false