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Basic Information
CAS No.: 5377-20-8
Name: metomidate
Molecular Structure:
Molecular Structure of 5377-20-8 (metomidate)
Formula: C13H14 N2 O2
Molecular Weight: 230.266
Synonyms: Imidazole-5-carboxylicacid, 1-(a-methylbenzyl)-, methyl ester(8CI); Aquacalm; Hypnodil; Methomidate; Methoxymol; Methoxymol R-7315; Methyl1-(a-methylbenzyl)imidazole-5-carboxylate;Metomidate; R 7315
Density: 1.13g/cm3
Boiling Point: 379.4°Cat760mmHg
Flash Point: 183.2°C
Safety: Poison by ingestion. When heated to decomposition it emits toxic fumes of NOx.
PSA: 44.12000
LogP: 2.27900
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Chemistry

 

Molecule structure of Metomidate (CAS NO.5377-20-8) :

IUPAC Name: methyl 3-(1-phenylethyl)imidazole-4-carboxylate 
Molecular Weight: 230.26246 g/mol
Molecular Formula: C13H14N2O2 
Density: 1.13 g/cm3 
Boiling Point: 379.4 °C at 760 mmHg 
Flash Point: 183.2 °C
Index of Refraction: 1.568
Molar Refractivity: 66.23 cm3
Molar Volume: 202.4 cm3
Polarizability: 26.25*10-24 cm3
Surface Tension: 40.4 dyne/cm
Enthalpy of Vaporization: 62.74 kJ/mol
Vapour Pressure: 5.88E-06 mmHg at 25 °C 
log P (octanol-water)： 2.570
Atmospheric OH Rate Constant: 1.85E-11 cm3/molecule-sec
XLogP3: 2.7
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Exact Mass: 230.105528
MonoIsotopic Mass: 230.105528
Topological Polar Surface Area: 44.1
Heavy Atom Count: 17
Complexity: 264
Canonical SMILES: CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC
InChI: InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3
InChIKey: FHFZEKYDSVTYLL-UHFFFAOYSA-N
EINECS Metomidate (CAS NO.5377-20-8) : 226-368-4

Toxicity Data With Reference

1.    

orl-pgn LD50:56 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 21 (1972),315.
2.    

orl-dck LD50:56 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 21 (1972),315.
3.    

orl-brd LD50:32 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 21 (1972),315.

Safety Profile

Poison by ingestion. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Metomidate (CAS NO.5377-20-8) is also called 5-25-04-00085 (Beilstein Handbook Reference) ; BRN 0659586 ; Hypnodil ; Methoxymol ; Methoxymol R7315 ; Methyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate ; Metomidato ; Metomidato [INN-Spanish] ; Metomidatum ; Metomidatum [INN-Latin] ; R 7315 ; UNII-Z18ZYL8Y51 ; 1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, methyl ester (9CI) ; Imidazole-5-carboxylic acid, 1-(alpha-methylbenzyl)-, methyl ester ; Methyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate .