Etomidate Impurity 19

CAT: 1596-AR-E10750-04Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E10750-04Size:100 Units

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CAS Number

66512-38-7

Synonyms

Ethyl (S) -N-formyl-N- (1-phenylethyl) glycinate

Molecular Formula

C13H17NO3

Molecular Weight

235.28

API Name

Etomidate

Chemical Information

Etomidate Impurity 20

CAS Number	66512-38-7
PubChem CID	12408730
IUPAC Name	ethyl 2-[formyl-[(1S)-1-phenylethyl]amino]acetate
Molecular Formula	C13H17NO3
Molecular Weight	235.28
XLogP	1.9
Topological Polar Surface Area	46.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	17
Formal Charge	0
Complexity	249

SMILES

CCOC(=O)CN(C=O)[C@@H](C)C1=CC=CC=C1

InChI

InChI=1S/C13H17NO3/c1-3-17-13(16)9-14(10-15)11(2)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3/t11-/m0/s1

InChIKey

WFDXDCVMMSACQE-NSHDSACASA-N

Chemical Structure

2D Structure

CAS: 66512-38-7

CID: 12408730

Formula: C13H17NO3

MW: 235.28

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	235.28
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	235.12084340
Monoisotopic Mass	235.12084340
Topological Polar Surface Area	46.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	249
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