Dichloromethotrexate
TL;DR: Dichloromethotrexate (CAS 528-74-5) is a chemical compound with molecular formula C20H20Cl2N8O5 and molecular weight 522.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Also Known As: DICHLOROMETHOTREXATE, Dichloroamethopterin, Methotrexate, dichloro-, 3',5'-Dichloromethotrexate, 3,5-Dichloromethotrexate
| Molecular Formula | C20H20Cl2N8O5 |
|---|---|
| Molecular Weight | 522.09 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 211.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Exact Mass | 522.0934 |
| Heavy Atoms | 35 |
| Complexity | 770.0 |
| Solubility | less than 1 mg/mL at 72 °F (NTP, 1992) |
Chemical Identifiers
| CAS Number | 528-74-5 |
|---|---|
| SMILES | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl |
| InChIKey | MCEHFIXEKNKSRW-LBPRGKRZSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dichloromethotrexate (CAS 528-74-5), with molecular formula C20H20Cl2N8O5 and molecular weight 522.09 g/mol. IUPAC: (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.
Chemical Property Profile of Dichloromethotrexate
Property Insights of Dichloromethotrexate
The XLogP value of -0.1 indicates that Dichloromethotrexate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 211.0 Ų indicates high polarity, suggesting Dichloromethotrexate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dichloromethotrexate has 5 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 Dichloromethotrexate?
The CAS number of Dichloromethotrexate is 528-74-5.
What is the molecular formula of Dichloromethotrexate?
The molecular formula of Dichloromethotrexate is C20H20Cl2N8O5.
What is the molecular weight of Dichloromethotrexate?
The molecular weight of Dichloromethotrexate is 522.09 g/mol.
Where can I buy Dichloromethotrexate?
You can request a quote for Dichloromethotrexate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dichloromethotrexate?
Yes, KEHONG BIO provides custom synthesis services for Dichloromethotrexate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.