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Etomidate Acid

CAT: 1596-AR-E02152-03Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E02152-03Size:100 Units
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CAS Number
56649-48-0
Synonyms
(R) -1- (1-phenylethyl) -1H-imidazole-5-carboxylic acid;1-[ (1R) -1-Phenylethyl]-1H-imidazole-5-carboxylic Acid; (R) - (+) -1- (1-Phenylethyl) -1H-imidazole-5-carboxylic Acid; 1- ((1R) -1-Phenylethyl) -1H-imidazole-5-carboxylic Acid; 1- (1R) - (1-Phenylethyl) -1H-imidazole-5-carboxylic Acid; R 28141; Etomidate Acid
Molecular Formula
C12H12N2O2
Molecular Weight
216.24
API Name
Etomidate

Chemical Information

1-((1R)-1-phenylethyl)-1H-imidazole-5-carboxylic acid

1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid is ethylbenzene in which the pro-R alpha-hydrogen is substituted by the nitrogen at the 1 position of 1H-imidazole-5-carboxylic acid. Its ethyl ester, etomidate, is used as an intravenous anaesthetic.

CAS Number56649-48-0
PubChem CID759856
IUPAC Name3-[(1R)-1-phenylethyl]imidazole-4-carboxylic acid
Molecular FormulaC12H12N2O2
Molecular Weight216.24
XLogP2.4
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity251
SMILES
C[C@H](C1=CC=CC=C1)N2C=NC=C2C(=O)O
InChI
InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m1/s1
InChIKey
RGYCCBLTSWHXIS-SECBINFHSA-N
Chemical Structure
2D Structure
2D structure of 1-((1R)-1-phenylethyl)-1H-imidazole-5-carboxylic acid
CAS: 56649-48-0
CID: 759856
Formula: C12H12N2O2
MW: 216.24
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight216.24
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass216.089877630
Monoisotopic Mass216.089877630
Topological Polar Surface Area55.1 Ų
Heavy Atom Count16
Formal Charge0
Complexity251
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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