3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

• ChemBase ID: 180198
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: N1Cc2c3c(C1)cccc3ccc2
• Canonical SMILES: N1Cc2cccc3c2c(C1)ccc3
• InChI: InChI=1S/C12H11N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-6,13H,7-8H2
• InChIKey: NBWCGDRKSOXZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene
• IUPAC Traditional name: 3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene
• Synonyms: 2,3-Dihydro-1H-benz[de]isoquinoline; 2,3-Dihydro-1H-benz[de]isoquinoline; 2,3-二氢-1H-苯并[de]异喹啉

Database IDs

• CAS Number: 22817-26-1
• MDL Number: MFCD01075706
• Beilstein Number: 134303
• PubChem SID: 164236108
• PubChem CID: 208526

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.69891137
• LogD (pH = 7.4): 0.8575158
• Log P: 2.2722988
• Molar Refractivity: 54.3108 cm^3
• Polarizability: 22.482435 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-101°C
• Boiling Point: 120°C/0.5mm

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%