8-oxa-5-azatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraene

• ChemBase ID: 67903
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: C1c2c(CCN1)c1c(o2)cccc1
• Canonical SMILES: N1CCc2c(C1)oc1c2cccc1
• InChI: InChI=1S/C11H11NO/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12H,5-7H2
• InChIKey: LDUZILRBWUAJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-5-azatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraene; 8-oxa-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene
• IUPAC Traditional name: 8-oxa-5-azatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraene; 8-oxa-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene
• Synonyms: 1,2,3,4-Tetrahydrobenzo[4,5]furo[2,3-c]pyridine

Database IDs

• CAS Number: 106792-29-4
• MDL Number: MFCD11044786
• PubChem SID: 162033638
• PubChem CID: 13925235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1196222
• LogD (pH = 7.4): 0.56788653
• Log P: 1.6506077
• Molar Refractivity: 51.3342 cm^3
• Polarizability: 20.990019 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%