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93968-79-7

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Basic Information
CAS No.: 93968-79-7
Name: N-Acetyl Mesalazine-D3
Molecular Structure:
Molecular Structure of 93968-79-7 (N-Acetyl Mesalazine-D3)
Formula: C9H6D3NO4
Molecular Weight: 198.1905
Synonyms: 2-Hydroxy-5-[(2,2,2-trideuterioacetyl)amino]benzoic acid;
Density: 1.485 g/cm3
Melting Point: 222-224 C
Boiling Point: 480.202 °C at 760 mmHg
Flash Point: 244.217 °C
PSA: 86.63000
LogP: 1.12180
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Specification

The N-Acetyl Mesalazine-D3, with the CAS registry number 93968-79-7, is also known as Benzoic acid, 5-(acetyl-d3-amino)-2-hydroxy- (9CI). This chemical's molecular formula is C9H6D3NO4 and molecular weight is 198.1905. What's more, both its IUPAC name and systematic name are the same which is called 2-Hydroxy-5-[(2,2,2-trideuterioacetyl)amino]benzoic acid. It can be used as a labelled metabolite of Mesalazine, a labelled Salicylic Acid derivative and inhibitor of recombinant human thiopurine methyltransferase (hTPMT).

Physical properties about N-Acetyl Mesalazine-D3 are: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 86.63 Å2; (11)Index of Refraction: 1.661; (12)Molar Refractivity: 49.336 cm3; (13)Molar Volume: 133.475 cm3; (14)Surface Tension: 71.517 dyne/cm; (15)Density: 1.485 g/cm3; (16)Flash Point: 244.217 °C; (17)Enthalpy of Vaporization: 78.44 kJ/mol; (18)Boiling Point: 480.202 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]C([2H])([2H])C(=O)Nc1ccc(c(c1)C(=O)O)O
(2) InChI: InChI=1/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)/i1D3
(3) InChIKey: GEFDRROBUCULOD-FIBGUPNXED