1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-11-one

• ChemBase ID: 2474
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: O=C1CCc2cccc3c2N1CC3
• Canonical SMILES: O=C1CCc2c3N1CCc3ccc2
• InChI: InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2
• InChIKey: XRJLAOUDSILTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-11-one; 1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4,6,8(12)-trien-11-one
• IUPAC Traditional name: pyroquilon; 1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4,6,8(12)-trien-11-one
• Synonyms: 1,2,5,6-Tetrahydro-4h-Pyrrolo(3,2,1-Ij)Quinolin-4-One; Pyroquilon; 咯喹酮

Database IDs

• CAS Number: 57369-32-1
• MDL Number: MFCD00662883
• PubChem SID: 24869189; 160965924; 46507815
• PubChem CID: 91665

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4205735
• LogD (pH = 7.4): 1.4205735
• Log P: 1.4205735
• Molar Refractivity: 50.6114 cm^3
• Polarizability: 19.267082 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.1
• LOG S: -1.19
• Solubility (Water): 1.13e+01 g/l

PROPERTIES

Safety Information

• RTECS: UY9480000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-52/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H11NO

DETAILS

DrugBank - DB02756

Drug information: experimental

Sigma Aldrich - 45650

Legal Information
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