(3,5,6-2H3)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

• ChemBase ID: 166427
• Molecular Formular: C16H21NO
• Molecular Mass: 243.34404
• Monoisotopic Mass: 243.1623143
• SMILES: c1(cc2c(cc1)CC1C3C2(CCCC3)CCN1)O
• Canonical SMILES: Oc1ccc2c(c1)C13CCCCC3C(C2)NCC1
• InChI: InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2
• InChIKey: IYNWSQDZXMGGGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5,6-^2H₃)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-ol
• IUPAC Traditional name: (3,5,6-^2H₃)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-ol
• Synonyms: 9.alpha.,13.alpha.,14.alpha.-Morphinan-3-ol (8CI)-d3; (+)-3-Hydroxymorphinan-d3; (+)-Morphinan-3-ol-d3; 3-Hydroxy-9.alpha.,13.alpha.,14.alpha.-morphinan-d3; N,O-Didemethyldextromethorphan-d3; Nordextrorphan-d3; N-Desmethyl Dextrorphan-d3

Database IDs

• CAS Number: 873691-34-0
• PubChem SID: 162260560
• PubChem CID: 46781160

CALCULATED PROPERTIES

• Acid pKa: 9.889251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26205033
• LogD (pH = 7.4): 0.30359328
• Log P: 2.3568482
• Molar Refractivity: 72.7862 cm^3
• Polarizability: 28.558664 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Brown Solid
• Melting Point: 98-100°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D291592

A labelled metabolite of Dextrorphan.

REFERENCES

• Heinkele, G., et al.: J. Label Compd. Radiopharm., 45, 1153 (2002)
• Huang, M., et al.: J. Food Drug. Anal., 10, 88 (2002)
• Vengurlekar, S., et al.: J. Pharm. Biomed. Anal., 30, 113 (2002)