Etomidate Impurity 6

CAT: 1299-RM-E201306-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E201306-02Size:25 mg

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CAS Number

2433776-55-5

Synonyms

(R) -5- (ethoxycarbonyl) -1- (1-phenylethyl) -1H-imidazole 3-oxide

Molecular Formula

C14H16N2O3

Molecular Weight

260.29

Target Alternative Name

Etomidate

Product Name Synonym

(R) -5- (ethoxycarbonyl) -1- (1-phenylethyl) -1H-imidazole 3-oxide

Chemical Information

(R)-5-(Ethoxycarbonyl)-1-(1-phenylethyl)-1H-imidazole 3-oxide

CAS Number	2433776-55-5
PubChem CID	168444914
IUPAC Name	ethyl 1-oxido-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate
Molecular Formula	C14H16N2O3
Molecular Weight	260.29
XLogP	2.7
Topological Polar Surface Area	56.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	19
Formal Charge	0
Complexity	305

SMILES

CCOC(=O)C1=C[N+](=CN1[C@H](C)C2=CC=CC=C2)[O-]

InChI

InChI=1S/C14H16N2O3/c1-3-19-14(17)13-9-15(18)10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1

InChIKey

RPDYKYAQGAJLKM-LLVKDONJSA-N

Chemical Structure

2D Structure

CAS: 2433776-55-5

CID: 168444914

Formula: C14H16N2O3

MW: 260.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	260.29
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	260.11609238
Monoisotopic Mass	260.11609238
Topological Polar Surface Area	56.7 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	305
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes