5-Monobutyl methotrexate
TL;DR: 5-Monobutyl methotrexate (CAS 66147-31-7) 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.
5-butoxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
Also Known As: gamma-Mbmtx, 5-Monobutyl methotrexate, 5-butoxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid, (2S)-5-butoxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid, (gamma-n-Bu)2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid 5-butyl ester
| Molecular Formula | C24H30N8O5 |
|---|---|
| Molecular Weight | 510.23 g/mol |
| LogP | -0.3 |
| Topological Polar Surface Area | 200.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Exact Mass | 510.23392 |
| Heavy Atoms | 37 |
| Complexity | 765.0 |
Chemical Identifiers
| CAS Number | 66147-31-7 |
|---|---|
| SMILES | CCCCOC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N |
| InChIKey | AJOXYVRHUDHOGM-UHFFFAOYSA-N |
Product Overview
5-Monobutyl methotrexate (CAS 66147-31-7), with molecular formula C24H30N8O5 and molecular weight 510.23 g/mol. IUPAC: 5-butoxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.
Chemical Property Profile of 5-Monobutyl methotrexate
Property Insights of 5-Monobutyl methotrexate
The XLogP value of -0.3 indicates that 5-Monobutyl methotrexate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 200.0 Ų indicates high polarity, suggesting 5-Monobutyl methotrexate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5-Monobutyl methotrexate has 4 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 5-Monobutyl methotrexate?
The CAS number of 5-Monobutyl methotrexate is 66147-31-7.
What is the molecular formula of 5-Monobutyl methotrexate?
The molecular formula of 5-Monobutyl methotrexate is C24H30N8O5.
What is the molecular weight of 5-Monobutyl methotrexate?
The molecular weight of 5-Monobutyl methotrexate is 510.23 g/mol.
Where can I buy 5-Monobutyl methotrexate?
You can request a quote for 5-Monobutyl methotrexate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Monobutyl methotrexate?
Yes, KEHONG BIO provides custom synthesis services for 5-Monobutyl methotrexate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.