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Nitroflurbiprofen

CAT: 0931-T16329-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T16329-01Size:1 mg
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CAS Number
158836-71-6
Target
COX
Related Pathways
Neuroscience, Immunology/Inflammation
Purity
0.9988
Bioactivity
Nitroflurbiprofen (Nitroxybutyl flurbiprofen) is a NO-releasing COX inhibitor and modulates the increased intrahepatic vascular tone in portal hypertensive cirrhotic rats.
Smiles
CC(C(=O)OCCCCO[N+]([O-])=O)c1ccc(c(F)c1)-c1ccccc1
Molecular Formula
C19H20FNO5
Molecular Weight
361.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Nitroflurbiprofen

Nitroflurbiprofen is a carboxylic ester obtained by formal condensation of the carboxy group of flurbiprofen with the free hydroxy group of 4-(nitrooxy)butanol. It is a non-steroidal anti-inflammatory agent showing inhibitory effects against the cyclooxygenases COX1 and COX2. It has a role as a geroprotector, a non-steroidal anti-inflammatory drug, a vasodilator agent, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of biphenyls, a carboxylic ester, an organofluorine compound and a nitrate ester. It is functionally related to a flurbiprofen.

CAS Number158836-71-6
PubChem CID119387
IUPAC Name4-nitrooxybutyl 2-(3-fluoro-4-phenylphenyl)propanoate
Molecular FormulaC19H20FNO5
Molecular Weight361.4
XLogP5.5
Topological Polar Surface Area81.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count26
Formal Charge0
Complexity450
SMILES
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCCCCO[N+](=O)[O-]
InChI
InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3
InChIKey
DLWSRGHNJVLJAH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nitroflurbiprofen
CAS: 158836-71-6
CID: 119387
Formula: C19H20FNO5
MW: 361.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight361.4
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass361.13255090
Monoisotopic Mass361.13255090
Topological Polar Surface Area81.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity450
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

Alternative Products

CatalogName
BA5919-5Nitroflurbiprofen
HY-U00013R-01Nitroflurbiprofen (Standard)

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