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Acetylsalicylic Acid-[d4]

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General Information
Catalog: BLP-012816
CAS: 97781-16-3
Molecular Formula: C9H4D4O4
Molecular Weight: 184.18

Chemical Structure

Description	Acetylsalicylic Acid-[d4] is the labelled analogue of Acetylsalicylic Acid, which is an antithrombotic, anti-inflammatory, antipyretic analgesic. Acetylsalicylic Acid is an inhibitor of Cox-1 and Cox-2.
Synonyms	2-Acetoxybenzoic-3,4,5,6-d4 Acid; Acetylsalicylic Acid-d4; Acylpyrin-d4; Angettes-d4; Aspro-d4; Aspirin-d4; Acetylsalicylic Acid-d4
IUPAC Name	2-acetyloxy-3,4,5,6-tetradeuteriobenzoic acid
Related CAS	50-78-2 (unlabelled)
Isomeric SMILES	[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)OC(=O)C)[2H])[2H]
Canonical SMILES	CC(=O)OC1=CC=CC=C1C(=O)O
InChI	InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/i2D,3D,4D,5D
InChI Key	BSYNRYMUTXBXSQ-QFFDRWTDSA-N
Boiling Point	321.39ºC at 760 mmHg
Melting Point	119-132°C
Flash Point	131.156ºC
Purity	95% by HPLC; 98% atom D
Density	1.319g/cm3
Solubility	Soluble in DMSO (Slightly), Methanol (Slightly)
Appearance	White to Off-white Solid
Storage	Store at 2-8°C