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

• ChemBase ID: 13849
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12c3c(c(cc1CCCN2CCC3)C=O)O
• Canonical SMILES: O=Cc1cc2CCCN3c2c(c1O)CCC3
• InChI: InChI=1S/C13H15NO2/c15-8-10-7-9-3-1-5-14-6-2-4-11(12(9)14)13(10)16/h7-8,16H,1-6H2
• InChIKey: NRZXBDYODHLZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-7-carbaldehyde; 8-hydroxy-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde
• IUPAC Traditional name: 8-hydroxy-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-7-carbaldehyde; 8-hydroxy-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde
• Synonyms: 8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde; 9-Formyl-8-hydroxyjulolidine; 2,3,6,7-Tetrahydro-8-hydroxy-1H,5H-benzo[ij]quinolizine-9-carboxaldehyde; 2,3,6,7-Tetrahydro-8-hydroxy-1H,5H-benzo[i,j]quinolizine-9-carboxaldehyde; 8-Hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carboxaldehyde; 9-Formyl-8-hydroxyjulolidine; 9-甲醛-8-羟基久洛尼定

Database IDs

• CAS Number: 63149-33-7
• EC Number: 263-966-4
• MDL Number: MFCD00192477
• PubChem SID: 160977156; 24865262
• PubChem CID: 113099

CALCULATED PROPERTIES

• Acid pKa: 9.128268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1081114
• LogD (pH = 7.4): 3.1011355
• Log P: 3.109141
• Molar Refractivity: 64.8727 cm^3
• Polarizability: 23.40385 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74 °C(lit.); 72-74°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H15NO2

DETAILS

Sigma Aldrich - 404640

Packaging
1 g in glass bottle