2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde

• ChemBase ID: 10147
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1cc2c3c(c1)cc(c(=O)n3CCC2)C=O
• Canonical SMILES: O=Cc1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C13H11NO2/c15-8-11-7-10-4-1-3-9-5-2-6-14(12(9)10)13(11)16/h1,3-4,7-8H,2,5-6H2
• InChIKey: FPZDNTSHNYEKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde; 2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde
• IUPAC Traditional name: 2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde; 2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde
• Synonyms: 3-oxo-3,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carbaldehyde; 5-Oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-6-carboxaldehyde; 2,3-Dihydro-5-oxo-1H,5H-benzo[ij]quinolizine-6-carboxaldehyde; 5-Oxo-2,3-dihydro-1H,5H-benzo[ij]quinolizine-6-carboxaldehyde; 2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]quinoline-6-carboxaldehyde; 2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]-quinolizine-6-carboxaldehyde; 2,3-二氢-5-羰基-1H,5H-1,4-苯并[ij]喹嗪-6-甲醛

Database IDs

• CAS Number: 386715-48-6
• MDL Number: MFCD01567808
• PubChem SID: 160973454
• PubChem CID: 2736141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3742924
• LogD (pH = 7.4): 1.3742924
• Log P: 1.3742924
• Molar Refractivity: 61.4546 cm^3
• Polarizability: 22.854778 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Classification: Derivatives & analogs of Natural Compounds