Diethyl methotrexate
TL;DR: Diethyl methotrexate (CAS 43170-88-3) is a chemical compound with molecular formula C24H30N8O5 and molecular weight 510.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
Also Known As: Diethyl methotrexate, Methotrexate diethyl ester, Methotrexate impurity 53, EC 256-127-9, Diethyl N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-glutamate
| Molecular Formula | C24H30N8O5 |
|---|---|
| Molecular Weight | 510.23 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 189.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Exact Mass | 510.23392 |
| Heavy Atoms | 37 |
| Complexity | 765.0 |
Chemical Identifiers
| CAS Number | 43170-88-3 |
|---|---|
| SMILES | CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N |
| InChIKey | MZRRIAJJDAPQRO-KRWDZBQOSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl methotrexate (CAS 43170-88-3), with molecular formula C24H30N8O5 and molecular weight 510.23 g/mol. IUPAC: diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate.
Chemical Property Profile of Diethyl methotrexate
Property Insights of Diethyl methotrexate
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl methotrexate. The TPSA of 189.0 Ų indicates high polarity, suggesting Diethyl methotrexate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Diethyl methotrexate has 3 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Diethyl methotrexate?
The CAS number of Diethyl methotrexate is 43170-88-3.
What is the molecular formula of Diethyl methotrexate?
The molecular formula of Diethyl methotrexate is C24H30N8O5.
What is the molecular weight of Diethyl methotrexate?
The molecular weight of Diethyl methotrexate is 510.23 g/mol.
Where can I buy Diethyl methotrexate?
You can request a quote for Diethyl methotrexate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl methotrexate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl methotrexate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.