8-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

• ChemBase ID: 297252
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: COc1ccc2c3c1CCCN3CCC2
• Canonical SMILES: COc1ccc2c3c1CCCN3CCC2
• InChI: InChI=1S/C13H17NO/c1-15-12-7-6-10-4-2-8-14-9-3-5-11(12)13(10)14/h6-7H,2-5,8-9H2,1H3
• InChIKey: ZSKPEBROOQBZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene
• IUPAC Traditional name: 8-methoxy-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene
• Synonyms: 8-Methoxyjulolidine; 8-甲氧基久洛里定

Database IDs

• CAS Number: 63468-83-7
• MDL Number: MFCD00037096
• PubChem SID: 180682783
• PubChem CID: 2829840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8763967
• LogD (pH = 7.4): 2.8923259
• Log P: 2.8925328
• Molar Refractivity: 62.771 cm^3
• Polarizability: 23.424267 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%