Ketorolac Monoester Impurity

CAT: 1596-AR-K01687-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-K01687-01Size:10 Units

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CAS Number

141054-41-3

Synonyms

Ethyl 2- (5-benzoyl-1H-pyrrol-2-yl) acetate

Molecular Formula

C15H15NO3

Molecular Weight

257.29

API Name

Ketorolac

Chemical Information

1H-Pyrrole-2-acetic acid, 5-benzoyl-, ethyl ester

CAS Number	141054-41-3
PubChem CID	11253890
IUPAC Name	ethyl 2-(5-benzoyl-1H-pyrrol-2-yl)acetate
Molecular Formula	C15H15NO3
Molecular Weight	257.28
XLogP	2.6
Topological Polar Surface Area	59.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	19
Formal Charge	0
Complexity	323

SMILES

CCOC(=O)CC1=CC=C(N1)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C15H15NO3/c1-2-19-14(17)10-12-8-9-13(16-12)15(18)11-6-4-3-5-7-11/h3-9,16H,2,10H2,1H3

InChIKey

RHJUDCIVQIJYHJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 141054-41-3

CID: 11253890

Formula: C15H15NO3

MW: 257.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	257.28
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	257.10519334
Monoisotopic Mass	257.10519334
Topological Polar Surface Area	59.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	323
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes