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MedKoo Cat#: 524562 | Name: CB 3731

Description:

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

CB 3731 is used in fluorine-19 nuclear magnetic resonance studies of binary and ternary complexes of thymidylate synthase.

Chemical Structure

CB 3731
CB 3731
CAS#80015-07-2

Theoretical Analysis

MedKoo Cat#: 524562

Name: CB 3731

CAS#: 80015-07-2

Chemical Formula: C23H24FN5O6

Exact Mass: 485.1711

Molecular Weight: 485.47

Elemental Analysis: C, 56.90; H, 4.98; F, 3.91; N, 14.43; O, 19.77

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.
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Related CAS #
No Data
Synonym
CB 3731; CB-3731; CB3731.
IUPAC/Chemical Name
N-(4-((N-(2-Amino-4-hydroxy-6-quinazolinyl)methyl)-N-(fluoroethyl)amino)benzoyl)glutamic acid
InChi Key
QUHSPLVBAACUQP-SFHVURJKSA-N
InChi Code
InChI=1S/C23H24FN5O6/c24-9-10-29(12-13-1-6-17-16(11-13)21(33)28-23(25)27-17)15-4-2-14(3-5-15)20(32)26-18(22(34)35)7-8-19(30)31/h1-6,11,18H,7-10,12H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t18-/m0/s1
SMILES Code
C([C@@H](NC(c1ccc(cc1)N(CCF)Cc1cc2c(nc([nH]c2cc1)N)=O)=O)CCC(=O)O)(=O)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, not in water
Shelf Life
>2 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

Preparing Stock Solutions

The following data is based on the product molecular weight 485.47 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.

Recalculate based on batch purity %
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: Sorra KE, Mishra A, Kirov SA, Harris KM. Dense core vesicles resemble active-zone transport vesicles and are diminished following synaptogenesis in mature hippocampal slices. Neuroscience. 2006 Sep 15;141(4):2097-106. Epub 2006 Jun 22. PubMed PMID: 16797135. 2: Connick TJ, Reilly RT, Dunlap RB, Ellis PD. Phosphorus-31 nuclear magnetic resonance studies of complexes of thymidylate synthase. Biochim Biophys Acta. 1994 Sep 21;1208(1):118-26. PubMed PMID: 8086425. 3: Connick TJ, Reilly RT, Dunlap RB, Ellis PD. Fluorine-19 nuclear magnetic resonance studies of binary and ternary complexes of thymidylate synthase utilizing a fluorine-labeled folate analogue. Biochemistry. 1993 Sep 28;32(38):9888-95. PubMed PMID: 8399157.