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Methotrexate-d3

CAT: 1459-CS-O-06766Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-O-06766Size:1 Each
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Description
Methotrexate-d3 is listed under Stable Isotopes and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Methotrexate. The product is supplied by Clearsynth under CAT No. CS-O-06766. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
"Labeled Methotrexate, intended for use as an internal standard for the quantification of Methotrexate by GC- or LC-mass spectrometry."
CAS Number
432545-63-6
Synonyms
Methotrexate-d3
Molecular Formula
C 20 H 19 D 3 N 8 O 5
Molecular Weight
457.46
Additionnal Information
Methotrexate-d3 is supplied with detailed characterization data compliant with regulatory guideline. Methotrexate-d3 can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Methotrexate.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
"Labeled Methotrexate, intended for use as an internal standard for the quantification of Methotrexate by GC- or LC-mass spectrometry."
HSN Code
38229010
Hazard Compound
Refer MSDS for accurate information.

Chemical Information

N-(4-(((4-Amino-2-imino-2,3-dihydropteridin-6-yl)methyl)((~2~H_3_)methyl)amino)benzoyl)glutamic acid
CAS Number432545-63-6
PubChem CID10895754
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H22N8O5
Molecular Weight457.5
XLogP-1.8
Topological Polar Surface Area211
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity704
SMILES
[2H]C([2H])([2H])N(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1/i1D3
InChIKey
FBOZXECLQNJBKD-FUPFOCIHSA-N
Chemical Structure
2D Structure
2D structure of N-(4-(((4-Amino-2-imino-2,3-dihydropteridin-6-yl)methyl)((~2~H_3_)methyl)amino)benzoyl)glutamic acid
CAS: 432545-63-6
CID: 10895754
Formula: C20H22N8O5
MW: 457.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.5
XLogP3-1.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass457.19014607
Monoisotopic Mass457.19014607
Topological Polar Surface Area211 Ų
Heavy Atom Count33
Formal Charge0
Complexity704
Isotope Atom Count3
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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ESS0532-01Methotrexate-D3
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sc-218707Methotrexate-methyl-d3
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