Ketotrexate | CAS#52196-22-2

MedKoo Cat#: 535115 | Name: Ketotrexate

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Ketotrexate is a bioactive chemical.

Chemical Structure

Ketotrexate

CAS#52196-22-2 (free base)

Theoretical Analysis

MedKoo Cat#: 535115

Name: Ketotrexate

CAS#: 52196-22-2 (free base)

Chemical Formula: C21H27N7O6

Exact Mass: 473.2023

Molecular Weight: 473.49

Elemental Analysis: C, 53.27; H, 5.75; N, 20.71; O, 20.27

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.

Bulk Inquiry

Related CAS #

52196-22-2 (free base) 52386-42-2 (sodium)

Synonym

Ketotrexate

IUPAC/Chemical Name

N-(4-((2-(2-Amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)ethyl)amino)benzoyl)-L-glutamic acid

InChi Key

KCPBTDJBDDCNQE-KZUDCZAMSA-N

InChi Code

InChI=1S/C21H27N7O6/c1-28-13(10-24-17-16(28)19(32)27-21(22)26-17)8-9-23-12-4-2-11(3-5-12)18(31)25-14(20(33)34)6-7-15(29)30/h2-5,13-14,23H,6-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t13?,14-/m0/s1

SMILES Code

O=C(O)CC[C@@H](C(O)=O)NC(C1=CC=C(NCCC2N(C)C3=C(NC(N)=NC3=O)NC2)C=C1)=O

Appearance

Solid powder

Purity

>98% (or refer to the Certificate of Analysis)

Shipping Condition

Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition

Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility

Soluble in DMSO

Shelf Life

>3 years if stored properly

Drug Formulation

This drug may be formulated in DMSO

Stock Solution Storage

0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code

2934.99.9001

More Info

Instruction

View handling instruction

Preparing Stock Solutions

The following data is based on the product molecular weight 473.49 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Concentration / Solvent Volume / Mass	1 mg	5 mg	10 mg
1 mM	1.15 mL	5.76 mL	11.51 mL
5 mM	0.23 mL	1.15 mL	2.3 mL
10 mM	0.12 mL	0.58 mL	1.15 mL
50 mM	0.02 mL	0.12 mL	0.23 mL

1: Wang W, Zhou H, Liu L. Side effects of methotrexate therapy for rheumatoid arthritis: A systematic review. Eur J Med Chem. 2018 Oct 5;158:502-516. doi: 10.1016/j.ejmech.2018.09.027. Epub 2018 Sep 13. PMID: 30243154. 2: Puig L. Methotrexate: new therapeutic approaches. Actas Dermosifiliogr. 2014 Jul-Aug;105(6):583-9. English, Spanish. doi: 10.1016/j.ad.2012.11.017. Epub 2013 Feb 22. PMID: 23434058. 3: Lester RS. Methotrexate. Clin Dermatol. 1989 Jul-Sep;7(3):128-35. doi: 10.1016/0738-081x(89)90014-x. PMID: 2680016. 4: Patel A, Burns E, Burkemper NM. Methotrexate use in allergic contact dermatitis: a retrospective study. Contact Dermatitis. 2018 Mar;78(3):194-198. doi: 10.1111/cod.12925. Epub 2017 Dec 6. PMID: 29210087. 5: Shen S, O'Brien T, Yap LM, Prince HM, McCormack CJ. The use of methotrexate in dermatology: a review. Australas J Dermatol. 2012 Feb;53(1):1-18. doi: 10.1111/j.1440-0960.2011.00839.x. Epub 2011 Dec 29. PMID: 22309324. 6: Nelson RW, Frank JT. Intrathecal methotrexate-induced neurotoxicities. Am J Hosp Pharm. 1981 Jan;38(1):65-8. PMID: 7011005. 7: Chamorro-Petronacci C, García-García A, Lorenzo-Pouso AI, Gómez-García FJ, Padín-Iruegas ME, Gándara-Vila P, Blanco-Carrión A, Pérez-Sayáns M. Management options for low-dose methotrexate-induced oral ulcers: A systematic review. Med Oral Patol Oral Cir Bucal. 2019 Mar 1;24(2):e181-e189. doi: 10.4317/medoral.22851. PMID: 30818310; PMCID: PMC6441606. 8: Schep GN. Methotrexate therapy. Can J Gastroenterol. 1998 Jan-Feb;12(1):26-7. PMID: 9544409. 9: Greb JE, Goldminz AM, Gottlieb AB. Insights on methotrexate in psoriatic disease. Clin Immunol. 2016 Nov;172:61-64. doi: 10.1016/j.clim.2016.07.008. Epub 2016 Jul 25. PMID: 27455859. 10: Szczerkowska-Dobosz A. [Subcutaneous methotrexate in psoriasis and psoriatic arthritis treatment]. Wiad Lek. 2016;69(4):675-679. Polish. PMID: 27941209. 11: Bangert CA, Costner MI. Methotrexate in dermatology. Dermatol Ther. 2007 Jul-Aug;20(4):216-28. doi: 10.1111/j.1529-8019.2007.00135.x. PMID: 17970887. 12: Yin J, Niu Y, Shao B. Products of methotrexate during chlorination. J Environ Sci (China). 2017 May;55:100-108. doi: 10.1016/j.jes.2016.06.024. Epub 2016 Aug 12. PMID: 28477802. 13: O'Marcaigh AS, Betcher DL. Methotrexate. J Pediatr Oncol Nurs. 1993 Oct;10(4):158-60. doi: 10.1177/104345429301000407. PMID: 8251124. 14: Baker T, Datta P, Rewers-Felkins K, Hale TW. High-Dose Methotrexate Treatment in a Breastfeeding Mother with Placenta Accreta: A Case Report. Breastfeed Med. 2018 Jul/Aug;13(6):450-452. doi: 10.1089/bfm.2018.0078. Epub 2018 Jul 9. PMID: 29985651. 15: Řiháček M, Pilatova K, Štěrba J, Pilný R, Valík D. Nové poznatky ve farmakologii methotrexátu - diagnostické možnosti a klinický význam [New Indings in Methotrexate Pharmacology - Diagnostic Possibilities and Impact on Clinical Care]. Klin Onkol. 2015;28(3):163-70. Czech. doi: 10.14735/amko2015163. PMID: 26062617. 16: Silva MF, Ribeiro C, Gonçalves VMF, Tiritan ME, Lima Á. Liquid chromatographic methods for the therapeutic drug monitoring of methotrexate as clinical decision support for personalized medicine: A brief review. Biomed Chromatogr. 2018 May;32(5):e4159. doi: 10.1002/bmc.4159. Epub 2018 Jan 12. PMID: 29226354. 17: Bannwarth B, Labat L, Moride Y, Schaeverbeke T. Methotrexate in rheumatoid arthritis. An update. Drugs. 1994 Jan;47(1):25-50. doi: 10.2165/00003495-199447010-00003. PMID: 7510620. 18: Tugwell P, Bennett K, Gent M. Methotrexate in rheumatoid arthritis. Indications, contraindications, efficacy, and safety. Ann Intern Med. 1987 Sep;107(3):358-66. doi: 10.7326/0003-4819-107-2-358. PMID: 3304050. 19: Wang YM, Fujimoto T. Clinical pharmacokinetics of methotrexate in children. Clin Pharmacokinet. 1984 Jul-Aug;9(4):335-48. doi: 10.2165/00003088-198409040-00003. PMID: 6380871. 20: Barnhart K, Coutifaris C, Esposito M. The pharmacology of methotrexate. Expert Opin Pharmacother. 2001 Mar;2(3):409-17. doi: 10.1517/14656566.2.3.409. PMID: 11336595.