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N-Acetyl Mesalamine-[d3]

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General Information
Catalog: BLP-012468
CAS: 1309935-89-4
Molecular Formula: C9H6D3NO4
Molecular Weight: 198.19

Chemical Structure

Description	N-Acetyl Mesalamine-[d3] is the labelled analogue of N-Acetyl Mesalazine, which is a metabolite of Mesalazine. It is a Salicylic Acid derivative. It is an inhibitor of recombinant human thiopurine methyltransferase (hTPMT).
Synonyms	N-Acetyl Mesalamine D3; 5-(Acetylamino)-2-hydroxybenzoic-d3 Acid; 3-Carboxyparacetamol-d3; 5-Acetamidosalicylic Acid-d3
IUPAC Name	3-acetamido-2,4,5-trideuterio-6-hydroxybenzoic acid
Related CAS	51-59-2 (unlabelled)
Canonical SMILES	CC(=O)NC1=CC(=C(C=C1)O)C(=O)O
InChI	InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)/i2D,3D,4D
InChI Key	GEFDRROBUCULOD-NRUYWUNFSA-N
Boiling Point	480.2±40.0 °C at 760 mmHg
Melting Point	>212°C (dec.)
Purity	95% by HPLC; 98% atom D
Density	1.5±0.1 g/cm3
Solubility	Soluble in DMSO, Methanol
Appearance	Light Purple to Light Brown Solid
Storage	Store at -20°C, under inert atmosphere