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138853-73-3 molecular structure
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3-[(1R,2R)-1-hydroxy-2-[(methylamino)methyl]cyclohexyl]phenol

ChemBase ID: 167249
Molecular Formular: C14H21NO2
Molecular Mass: 235.32204
Monoisotopic Mass: 235.15722892
SMILES and InChIs

SMILES:
C1CCC[C@@]([C@H]1CNC)(c1cc(ccc1)O)O
Canonical SMILES:
CNC[C@H]1CCCC[C@]1(O)c1cccc(c1)O
InChI:
InChI=1S/C14H21NO2/c1-15-10-12-5-2-3-8-14(12,17)11-6-4-7-13(16)9-11/h4,6-7,9,12,15-17H,2-3,5,8,10H2,1H3/t12-,14+/m1/s1
InChIKey:
CJXNQQLTDXASSR-OCCSQVGLSA-N

Cite this record

CBID:167249 http://www.chembase.cn/molecule-167249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1R,2R)-1-hydroxy-2-[(methylamino)methyl]cyclohexyl]phenol
IUPAC Traditional name
3-[(1R,2R)-1-hydroxy-2-[(methylamino)methyl]cyclohexyl]phenol
Synonyms
3-[(1R,2R)-1-Hydroxy-2-[(methylamino)methyl]cyclohexyl]-phenol
(1R-cis)-3-[1-Hydroxy-2-[(methylamino)methyl]cyclohexyl]-phenol
(+)-N,O-Didesmethyl Tramadol
rel-3-[(1R,2R)-1-Hydroxy-2-[(methylamino)methyl]cyclohexyl]phenol
cis-(+/-)-3-[1-Hydroxy-2-[(methylamino)methyl]cyclohexyl]phenol
Di-N,O-demethyltramadol
rac N,O-Didesmethyl Tramadol
CAS Number
138853-73-3
144830-18-2
PubChem SID
162261382
PubChem CID
9816106

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9816106 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.2225685  H Acceptors
H Donor LogD (pH = 5.5) -1.2842838 
LogD (pH = 7.4) -0.4221025  Log P 1.032377 
Molar Refractivity 68.4922 cm3 Polarizability 27.07731 Å3
Polar Surface Area 52.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
White Solid expand Show data source
Melting Point
131-135°C expand Show data source
71-73°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D441230 external link
An optically active metabolite of Tramadol.
Toronto Research Chemicals - D441220 external link
A metabolite of Tramadol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Garrido, M., et al.: J. Pharmacol. Exp. Ther., 305, 710 (2003)
  • • Pedersen, R., et al.: Eur. J. Clin. Pharmacol., 62, 513 (2003)
  • • Garrido, M., et al.: J. Pharmacol. Exp. Ther., 305, 710 (2003)
  • • Pedersen, R., et al.: Eur. J. Clin. Pharmacol., 62, 513 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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