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1216630-06-6 molecular structure
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5-[1-(2,3-dimethylphenyl)(2-13C,2,2,2-2H3)ethyl]-1H-imidazole hydrochloride

ChemBase ID: 172514
Molecular Formular: C13H17ClN2
Molecular Mass: 237.73313484
Monoisotopic Mass: 237.11138107
SMILES and InChIs

SMILES:
c1(cccc(c1C)C)C(c1cnc[nH]1)[13CH3].Cl
Canonical SMILES:
Cc1cccc(c1C)C(c1cnc[nH]1)[13CH3].Cl
InChI:
InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/i3+1;
InChIKey:
VPNGEIHDPSLNMU-FJUFCODESA-N

Cite this record

CBID:172514 http://www.chembase.cn/molecule-172514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[1-(2,3-dimethylphenyl)(2-13C,2,2,2-2H3)ethyl]-1H-imidazole hydrochloride
IUPAC Traditional name
4-[1-(2,3-dimethylphenyl)(2-13C,2,2,2-2H3)ethyl]-3H-imidazole hydrochloride
Synonyms
4-[1-(2,3-Dimethylphenyl)ethyl-13C,d3]-1H-imidazole Hydrochloride
Domitor-13C,d3 Hydrochloride
MPV 785-13C,d3 Hydrochloride
Metomidine-13C,d3 Hydrochloride
Zalopine-13C,d3 Hydrochloride
Medetomidine-13C,d3 Hydrochloride
CAS Number
1216630-06-6
PubChem SID
164228424
PubChem CID
57347593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M203252 external link Add to cart
PubChem 57347593 external link
Data Source Data ID Price
TRC
M203252 external link Add to cart Please log in.
Data Source Data ID
PubChem 57347593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.1336355  H Acceptors
H Donor LogD (pH = 5.5) 2.5437615 
LogD (pH = 7.4) 2.9845104  Log P 3.102479 
Molar Refractivity 63.3355 cm3 Polarizability 23.893152 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
162-164°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M203252 external link
Labelled α2-adrenergic agonist. Sedative; analgesic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Scheinin, M., et al.: Br. J. Clin. Pharmacol., 24, 443 (1987)
  • • Stenberg, D., et al.: J. Vet. Pharmacol. Ther., 10, 319 (1987)
  • • Virtanen, R., et al.: Eur. J. Pharmacol., 150, 9 (1987)
  • • Cullen, L.K., et al.: Br. Vet. J., 152, 519 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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