(1R,2R)-1-(3-methoxyphenyl)-2-{[(2H3)methylamino]methyl}cyclohexan-1-ol hydrochloride

• ChemBase ID: 166598
• Molecular Formular: C15H24ClNO2
• Molecular Mass: 285.80956
• Monoisotopic Mass: 285.14955669
• SMILES: C1CCC[C@@]([C@H]1CNC)(c1cc(ccc1)OC)O.Cl
• Canonical SMILES: CNC[C@H]1CCCC[C@]1(O)c1cccc(c1)OC.Cl
• InChI: InChI=1S/C15H23NO2.ClH/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2;/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3;1H/t13-,15+;/m1./s1
• InChIKey: NOZLWRHUQJHIRG-PBCQUBLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-(3-methoxyphenyl)-2-{[(^2H₃)methylamino]methyl}cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: (1R,2R)-1-(3-methoxyphenyl)-2-{[(^2H₃)methylamino]methyl}cyclohexan-1-ol hydrochloride
• Synonyms: (1R,2R)-rel-1-(3-Methoxyphenyl)-2-[(methyl-d3-amino)methyl]-cyclohexanol Hydrochloride; cis-(+/-)-N-Demethyltramadol-d3 Hydrochloride; N-Monodesmethyltramadol-d3 Hydrochloride; Nortramadol-d3 Hydrochloride; rac N-Desmethyl Tramadol-d3 Hydrochloride

Database IDs

• CAS Number: 1261398-09-7
• PubChem SID: 162260731
• PubChem CID: 49849456

CALCULATED PROPERTIES

• Acid pKa: 13.795716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1453699
• LogD (pH = 7.4): -0.35361335
• Log P: 2.0668135
• Molar Refractivity: 72.9745 cm^3
• Polarizability: 28.99411 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Chloroform
• Apperance: White to Off-White Solid

Safety Information

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

DETAILS

Toronto Research Chemicals - D294702

A labelled metabolite of Tramadol.

REFERENCES

• Lintz, V.W., et al.: Arzneim.-Forsch./Drug Res., 31, II, 11, 1932 (1981)