Home > Compound List > Compound details
148218-19-3 molecular structure
click picture or here to close

3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol hydrochloride

ChemBase ID: 166604
Molecular Formular: C15H24ClNO2
Molecular Mass: 285.80956
Monoisotopic Mass: 285.14955669
SMILES and InChIs

SMILES:
C1CCC[C@]([C@@H]1CN(C)C)(c1cc(ccc1)O)O.Cl
Canonical SMILES:
CN(C[C@@H]1CCCC[C@@]1(O)c1cccc(c1)O)C.Cl
InChI:
InChI=1S/C15H23NO2.ClH/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12;/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3;1H/t13-,15+;/m0./s1
InChIKey:
IRGWVAWLHXDKIX-NQQJLSKUSA-N

Cite this record

CBID:166604 http://www.chembase.cn/molecule-166604.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol hydrochloride
IUPAC Traditional name
3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol hydrochloride
Synonyms
3-[(1S,2S)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenol Hydrochloride
(1S-cis)-3-[2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenol Hydrochloride
EM 724
(-)-O-Desmethyl Tramadol Hydrochloride
CAS Number
148218-19-3
PubChem SID
162260737
PubChem CID
46781196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D294750 external link Add to cart
PubChem 46781196 external link
Data Source Data ID Price
TRC
D294750 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.616299  H Acceptors
H Donor LogD (pH = 5.5) -0.99180937 
LogD (pH = 7.4) 0.48243254  Log P 1.7186112 
Molar Refractivity 73.7869 cm3 Polarizability 28.921167 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
256-257°C expand Show data source
Storage Condition
-20°C Freezer 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 - D294750 external link
An optically active metabolite of Tramadol. Enantiomer S.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Raffa, R., et al.: J. Pharm. Exp. Ther., 267, 331 (1993)
  • • Dayer, P., et al.: Drugs, 47, 3 (1993)
  • • Lai, J., et al.: Eur. J. Pharmacol., 316, 369 (1993)
  • • Poulsen, L., et al.: Clin. Pharmacol. Ther., 60, 637 (1993)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle