Methotrexate alpha-aspartate
TL;DR: Methotrexate alpha-aspartate (CAS 71074-48-1) is a chemical compound with molecular formula C24H27N9O8 and molecular weight 569.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R)-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanedioic acid
Also Known As: alpha-Aspartyl methotrexate, Methotrexate alpha-aspartate, Methotrexate alpha aspartyl ester, n-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-l-, A-glutamyl-d-aspartic acid
| Molecular Formula | C24H27N9O8 |
|---|---|
| Molecular Weight | 569.20 g/mol |
| LogP | -3.0 |
| Topological Polar Surface Area | 277.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 13 |
| Exact Mass | 569.19824 |
| Heavy Atoms | 41 |
| Complexity | 963.0 |
Chemical Identifiers
| CAS Number | 71074-48-1 |
|---|---|
| SMILES | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O |
| InChIKey | FACPCDZDGSEZOG-LSDHHAIUSA-N |
Product Overview
Methotrexate alpha-aspartate (CAS 71074-48-1), with molecular formula C24H27N9O8 and molecular weight 569.20 g/mol. IUPAC: (2R)-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanedioic acid.
Chemical Property Profile of Methotrexate alpha-aspartate
Property Insights of Methotrexate alpha-aspartate
The XLogP value of -3.0 indicates that Methotrexate alpha-aspartate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 277.0 Ų indicates high polarity, suggesting Methotrexate alpha-aspartate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methotrexate alpha-aspartate has 7 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 Methotrexate alpha-aspartate?
The CAS number of Methotrexate alpha-aspartate is 71074-48-1.
What is the molecular formula of Methotrexate alpha-aspartate?
The molecular formula of Methotrexate alpha-aspartate is C24H27N9O8.
What is the molecular weight of Methotrexate alpha-aspartate?
The molecular weight of Methotrexate alpha-aspartate is 569.20 g/mol.
Where can I buy Methotrexate alpha-aspartate?
You can request a quote for Methotrexate alpha-aspartate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methotrexate alpha-aspartate?
Yes, KEHONG BIO provides custom synthesis services for Methotrexate alpha-aspartate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.