ethyl 4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

• ChemBase ID: 166434
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: c1(cc2c(cc1)CC1C3C2(CCCC3)CCN1C(=O)OCC)O
• Canonical SMILES: CCOC(=O)N1CCC23C(C1Cc1c3cc(cc1)O)CCCC2
• InChI: InChI=1S/C19H25NO3/c1-2-23-18(22)20-10-9-19-8-4-3-5-15(19)17(20)11-13-6-7-14(21)12-16(13)19/h6-7,12,15,17,21H,2-5,8-11H2,1H3
• InChIKey: GNZVOMHQLAKDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-triene-17-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-triene-17-carboxylate
• Synonyms: 3-Hydroxy-(9α,13α,14α)-morphinan-17-carboxylic Acid Ethyl Ester; N-Desmethyl N-Ethoxycarbonyl Dextrorphan

Database IDs

• CAS Number: 1079043-47-2
• PubChem SID: 162260567
• PubChem CID: 46781164

CALCULATED PROPERTIES

• Acid pKa: 9.410959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5508208
• LogD (pH = 7.4): 3.5466845
• Log P: 3.5508738
• Molar Refractivity: 88.7243 cm^3
• Polarizability: 34.58254 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D291615

A derivative of dextrorphan