8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbaldehyde

• ChemBase ID: 85178
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: N12c3c(cc(c(c3C(C)(C)CC1)O)C=O)C(C)(C)CC2
• Canonical SMILES: O=Cc1cc2c3c(c1O)C(C)(C)CCN3CCC2(C)C
• InChI: InChI=1S/C17H23NO2/c1-16(2)5-7-18-8-6-17(3,4)13-14(18)12(16)9-11(10-19)15(13)20/h9-10,20H,5-8H2,1-4H3
• InChIKey: ZBVWJSQPIHQKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-7-carbaldehyde; 6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde
• IUPAC Traditional name: 8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-7-carbaldehyde; 6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde
• Synonyms: 8-Hydroxy-1,1,7,7-tetramethyljulolidine-9-carboxaldehyde; 8-hydroxy-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carboxaldehyde

Database IDs

• CAS Number: 115662-09-4
• MDL Number: MFCD00142785
• PubChem SID: 162072294
• PubChem CID: 737089

CALCULATED PROPERTIES

• Acid pKa: 9.390662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.282648
• LogD (pH = 7.4): 4.27888
• Log P: 4.2832737
• Molar Refractivity: 82.9201 cm^3
• Polarizability: 30.764334 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%