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Diclofenac Diethylamine

CAT: 0607-B1928-SSize: Evaluation SampleDry Ice: NoHazardous: No
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Description
non-selective COX inhibitor
CAS Number
78213-16-8
Product Name Alternative
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-ethylethanamine
Purity
0.9985
Form
A solid
Solubility
≥17.05 mg/mL in DMSO; ≥2.55 mg/mL in H2O with gentle warming and ultrasonic; ≥65.5 mg/mL in EtOH
Smiles
CCNCC.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl
Molecular Formula
C14H11Cl2NO2·C4H11N
Molecular Weight
369.29
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Diclofenac Diethylamine

structure in first source

CAS Number78213-16-8
PubChem CID115087
IUPAC Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-ethylethanamine
Molecular FormulaC18H22Cl2N2O2
Molecular Weight369.3
Topological Polar Surface Area61.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity315
SMILES
CCNCC.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C14H11Cl2NO2.C4H11N/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-3-5-4-2/h1-7,17H,8H2,(H,18,19);5H,3-4H2,1-2H3
InChIKey
ZQVZPANTCLRASL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diclofenac Diethylamine
CAS: 78213-16-8
CID: 115087
Formula: C18H22Cl2N2O2
MW: 369.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass368.1058333
Monoisotopic Mass368.1058333
Topological Polar Surface Area61.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity315
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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