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145108-58-3 molecular structure
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5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride

ChemBase ID: 312854
Molecular Formular: C13H17ClN2
Molecular Mass: 236.74048
Monoisotopic Mass: 236.10802623
SMILES and InChIs

SMILES:
c1c(c(c(cc1)C)C)[C@@H](c1[nH]cnc1)C.Cl
Canonical SMILES:
Cc1cccc(c1C)[C@@H](c1cnc[nH]1)C.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/t11-;/m0./s1
InChIKey:
VPNGEIHDPSLNMU-MERQFXBCSA-N

Cite this record

CBID:312854 http://www.chembase.cn/molecule-312854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride
IUPAC Traditional name
dexmedetomidine hydrochloride
Synonyms
Dexmedetomidine HCl (Precedex)
CAS Number
145108-58-3

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S2090 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

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 23.891598 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Androgen Receptor expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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