Fluoresceinated methotrexate
TL;DR: Fluoresceinated methotrexate (CAS 83953-11-1) is a chemical compound with molecular formula C42H38N10O8S and molecular weight 842.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid
Also Known As: Fluoresceinated methotrexate, F-MTX, fluorescein-methotrexate, FL-MTX, MTX-F
| Molecular Formula | C42H38N10O8S |
|---|---|
| Molecular Weight | 842.26 g/mol |
| LogP | 4.5397 |
| Topological Polar Surface Area | 273.29 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 12 |
| Exact Mass | 842.25946 |
| Heavy Atoms | 61 |
| Complexity | 2701.101 |
Chemical Identifiers
| CAS Number | 83953-11-1 |
|---|---|
| SMILES | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCCCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O)C(=O)O |
Product Overview
Fluoresceinated methotrexate (CAS 83953-11-1), with molecular formula C42H38N10O8S and molecular weight 842.26 g/mol. IUPAC: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid.
Chemical Property Profile of Fluoresceinated methotrexate
Property Insights of Fluoresceinated methotrexate
The XLogP value of 4.5397 indicates that Fluoresceinated methotrexate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 273.29 Ų indicates high polarity, suggesting Fluoresceinated methotrexate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Fluoresceinated methotrexate has 8 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Fluoresceinated methotrexate?
The CAS number of Fluoresceinated methotrexate is 83953-11-1.
What is the molecular formula of Fluoresceinated methotrexate?
The molecular formula of Fluoresceinated methotrexate is C42H38N10O8S.
What is the molecular weight of Fluoresceinated methotrexate?
The molecular weight of Fluoresceinated methotrexate is 842.26 g/mol.
Where can I buy Fluoresceinated methotrexate?
You can request a quote for Fluoresceinated methotrexate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Fluoresceinated methotrexate?
Yes, KEHONG BIO provides custom synthesis services for Fluoresceinated methotrexate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.