1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8-trien-6-ol

• ChemBase ID: 81969
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N12c3c(c(ccc3CCC1)O)CCC2
• Canonical SMILES: Oc1ccc2c3c1CCCN3CCC2
• InChI: InChI=1S/C12H15NO/c14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13/h5-6,14H,1-4,7-8H2
• InChIKey: FOFUWJNBAQJABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8-trien-6-ol; 1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8-trien-6-ol; 1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-6-ol
• IUPAC Traditional name: 1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8-trien-6-ol; 1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8-trien-6-ol; 1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-6-ol
• Synonyms: 8-Hydroxyjulolidine; 2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-8-ol; 2,3,6,7-Tetrahydro-1H,5H-benzo[ij]quinolizin-8-ol; 8-Hydroxyjulolidine; 8-羟基久洛里定

Database IDs

• CAS Number: 41175-50-2
• EC Number: 255-247-9
• MDL Number: MFCD00006918
• Beilstein Number: 1530423
• PubChem SID: 24879411; 162069088; 24854987
• PubChem CID: 170474

CALCULATED PROPERTIES

• Acid pKa: 10.315135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7290363
• LogD (pH = 7.4): 2.7458858
• Log P: 2.7466388
• Molar Refractivity: 58.2887 cm^3
• Polarizability: 21.507648 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134 °C(lit.); 132-134°C; 132-135 °C; 132-135°C
• Partition Coefficient: 2.207

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C12H15NO

DETAILS

Sigma Aldrich - 249394

Packaging
1, 5 g in glass bottle