13-methyl-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase ID: 11433
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: O1c2c(CNc3c1cccc3)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)CNc1c(O2)cccc1
• InChI: InChI=1S/C14H13NO/c1-10-6-7-13-11(8-10)9-15-12-4-2-3-5-14(12)16-13/h2-8,15H,9H2,1H3
• InChIKey: NCEYQLGZLWZIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-methyl-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC Traditional name: 13-methyl-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
• Synonyms: 2-Methyl-10,11-dihydro-dibenzo[b,f][1,4]oxazepine

Database IDs

• CAS Number: 443749-33-5
• MDL Number: MFCD02737887
• PubChem SID: 160974740
• PubChem CID: 649766

CALCULATED PROPERTIES

• Acid pKa: 13.579425
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2096357
• LogD (pH = 7.4): 3.2109427
• Log P: 3.21096
• Molar Refractivity: 66.0884 cm^3
• Polarizability: 24.69096 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false