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N-Acetyl Mesalazine-d3

CAT: 0572-TRC-A168323-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A168323-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1309935-89-4
Synonyms
5-(Acetylamino)-2-hydroxybenzoic-d3 Acid; 3-Carboxyparacetamol-d3; 5-Acetamidosalicylic Acid-d3; CJ 46A-d3; N-Acetylmesalamine-d3; N-(Acetyl)-5-aminosalicylic Acid-d3; NSC 54183-d3
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c(NC(=O)C)c([2H])c(C(=O)O)c1O
Molecular Formula
C9 2H3 H6 N O4
Molecular Weight
198.19
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
Additionnal Information
IUPAC name: 3-acetamido-2,4,5-trideuterio-6-hydroxybenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

N-Acetyl Mesalamine D3
CAS Number1309935-89-4
PubChem CID121225490
IUPAC Name3-acetamido-2,4,5-trideuterio-6-hydroxybenzoic acid
Molecular FormulaC9H9NO4
Molecular Weight198.19
XLogP1.6
Topological Polar Surface Area86.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity241
SMILES
[2H]C1=C(C(=C(C(=C1NC(=O)C)[2H])C(=O)O)O)[2H]
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
InChIKey
GEFDRROBUCULOD-NRUYWUNFSA-N
Chemical Structure
2D Structure
2D structure of N-Acetyl Mesalamine D3
CAS: 1309935-89-4
CID: 121225490
Formula: C9H9NO4
MW: 198.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.19
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass198.07198801
Monoisotopic Mass198.07198801
Topological Polar Surface Area86.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity241
Isotope Atom Count3
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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