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Ketorolac Methyl Ester

CAT: 0572-TRC-K235660-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-K235660-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
80965-09-9
Synonyms
Methyl (1RS)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (Ketorolac Methyl Ester); Methyl (1RS)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (Ketorolac Methyl Ester); Ketorolac Trometamol Imp. H (EP); 5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid methyl ester; Ketorolac methyl ester; Ketorolac Trometamol Impurity H; Ketorolac Impurity H
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
COC(=O)C1CCn2c1ccc2C(=O)c3ccccc3
Molecular Formula
C16 H15 N O3
Molecular Weight
269.295
InChI
InChI=1S/C16H15NO3/c1-20-16(19)12-9-10-17-13(12)7-8-14(17)15(18)11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3
Additionnal Information
IUPAC name: methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ketorolac methyl ester
CAS Number80965-09-9
PubChem CID9921553
IUPAC Namemethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
Molecular FormulaC16H15NO3
Molecular Weight269.29
XLogP2.3
Topological Polar Surface Area48.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity389
SMILES
COC(=O)C1CCN2C1=CC=C2C(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H15NO3/c1-20-16(19)12-9-10-17-13(12)7-8-14(17)15(18)11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3
InChIKey
GREBGQSAVFHEAD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ketorolac methyl ester
CAS: 80965-09-9
CID: 9921553
Formula: C16H15NO3
MW: 269.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight269.29
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass269.10519334
Monoisotopic Mass269.10519334
Topological Polar Surface Area48.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity389
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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453032-01Ketorolac Methyl Ester
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465645-01S-Ketorolac Glucuronide Benzyl Ester
463987-01(R) -Ketorolac Glucuronide Benzyl Ester
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