3',5'-Difluoromethotrexate
TL;DR: 3',5'-Difluoromethotrexate (CAS 34378-64-8) is a chemical compound with molecular formula C20H20F2N8O5 and molecular weight 490.15 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]-3,5-difluorobenzoyl]amino]pentanedioic acid
Also Known As: 3',5'-Difluoromethotrexate, 3',5'-F2MTX, L-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)-3,5-difluorobenzoyl)-, 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3,5-dif, n-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}-3,5-difluorobenzoyl)-l-glutamic acid
| Molecular Formula | C20H20F2N8O5 |
|---|---|
| Molecular Weight | 490.15 g/mol |
| LogP | -1.2 |
| Topological Polar Surface Area | 211.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 9 |
| Exact Mass | 490.15247 |
| Heavy Atoms | 35 |
| Complexity | 770.0 |
Chemical Identifiers
| CAS Number | 34378-64-8 |
|---|---|
| SMILES | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3F)C(=O)N[C@@H](CCC(=O)O)C(=O)O)F |
| InChIKey | WLGUDGOIFDAKHG-LBPRGKRZSA-N |
Product Overview
3',5'-Difluoromethotrexate (CAS 34378-64-8), with molecular formula C20H20F2N8O5 and molecular weight 490.15 g/mol. IUPAC: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3,5-difluorobenzoyl]amino]pentanedioic acid.
Chemical Property Profile of 3',5'-Difluoromethotrexate
Property Insights of 3',5'-Difluoromethotrexate
The XLogP value of -1.2 indicates that 3',5'-Difluoromethotrexate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 211.0 Ų indicates high polarity, suggesting 3',5'-Difluoromethotrexate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3',5'-Difluoromethotrexate has 5 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3',5'-Difluoromethotrexate?
The CAS number of 3',5'-Difluoromethotrexate is 34378-64-8.
What is the molecular formula of 3',5'-Difluoromethotrexate?
The molecular formula of 3',5'-Difluoromethotrexate is C20H20F2N8O5.
What is the molecular weight of 3',5'-Difluoromethotrexate?
The molecular weight of 3',5'-Difluoromethotrexate is 490.15 g/mol.
Where can I buy 3',5'-Difluoromethotrexate?
You can request a quote for 3',5'-Difluoromethotrexate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3',5'-Difluoromethotrexate?
Yes, KEHONG BIO provides custom synthesis services for 3',5'-Difluoromethotrexate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.