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(-)-Desethyl Methyl Etodolac

CAT: 0572-TRC-D289485-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D289485-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
109518-50-5
Synonyms
USP Etodolac Related Compound A; (-)-8-Ethyl-1,3,4,9-tetrahydro-1-methylpyrano[3,4-b]indole-1-acetic Acid; Etodolac EP Impurity C
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Smiles
CCc1cccc2c3CCO[C@](C)(CC(=O)O)c3[nH]c12
Molecular Formula
C16H19NO3
Molecular Weight
273.33
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Desethyl methyl etodolac
CAS Number109518-50-5
PubChem CID59457769
IUPAC Name2-(8-ethyl-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Molecular FormulaC16H19NO3
Molecular Weight273.33
XLogP2.3
Topological Polar Surface Area62.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity386
SMILES
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(C)CC(=O)O
InChI
InChI=1S/C16H19NO3/c1-3-10-5-4-6-11-12-7-8-20-16(2,9-13(18)19)15(12)17-14(10)11/h4-6,17H,3,7-9H2,1-2H3,(H,18,19)
InChIKey
FCSFORLYLNCXPD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Desethyl methyl etodolac
CAS: 109518-50-5
CID: 59457769
Formula: C16H19NO3
MW: 273.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight273.33
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass273.13649347
Monoisotopic Mass273.13649347
Topological Polar Surface Area62.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity386
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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