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5-Acetylsalicylic acid

CAT: 0013-GTR19163876-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19163876-01Size:200 mg
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Description
Acetylsalicylic acid, also knows as aspirin, is an aminosalicylate anti-inflammatory drug used to treat inflammatory bowel disease, including ulcerative colitis, inflamed anus or rectum, and to maintain remission in Crohn's disease.
CAS Number
13110-96-8
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO: 10 mM
Smiles
CC (=O) C1=CC (C (O) =O) =C (O) C=C1
Molecular Formula
C9H8O4
Molecular Weight
180.16
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

5-Acetylsalicylic acid

5-Acetylsalicylic acid is an aromatic ketone.

CAS Number13110-96-8
PubChem CID83151
IUPAC Name5-acetyl-2-hydroxybenzoic acid
Molecular FormulaC9H8O4
Molecular Weight180.16
XLogP2.2
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity224
SMILES
CC(=O)C1=CC(=C(C=C1)O)C(=O)O
InChI
InChI=1S/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13)
InChIKey
NZRDKNBIPVLNHA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Acetylsalicylic acid
CAS: 13110-96-8
CID: 83151
Formula: C9H8O4
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass180.04225873
Monoisotopic Mass180.04225873
Topological Polar Surface Area74.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity224
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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