甲氨蝶呤二正丁酯
TL;DR: 甲氨蝶呤二正丁酯 (CAS 50602-77-2) is a chemical compound with molecular formula C28H38N8O5 and molecular weight 566.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
甲氨蝶呤二正丁酯
dibutyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
Also Known As: Dbmtx, Dibutyl methotrexate, Methotrexate di-n-butyl ester, dibutyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate, dibutyl n-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)glutamate
| Molecular Formula | C28H38N8O5 |
|---|---|
| Molecular Weight | 566.30 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 189.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 17 |
| Exact Mass | 566.2965 |
| Heavy Atoms | 41 |
| Complexity | 827.0 |
Chemical Identifiers
| CAS Number | 50602-77-2 |
|---|---|
| SMILES | CCCCOC(=O)CCC(C(=O)OCCCC)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N |
| InChIKey | SPTBIJLJJBZGDY-UHFFFAOYSA-N |
Product Overview
甲氨蝶呤二正丁酯 (CAS 50602-77-2), with molecular formula C28H38N8O5 and molecular weight 566.30 g/mol. IUPAC: dibutyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate.
Chemical Property Profile of 甲氨蝶呤二正丁酯
Property Insights of 甲氨蝶呤二正丁酯
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 甲氨蝶呤二正丁酯. The TPSA of 189.0 Ų indicates high polarity, suggesting 甲氨蝶呤二正丁酯 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 甲氨蝶呤二正丁酯 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 甲氨蝶呤二正丁酯?
The CAS number of 甲氨蝶呤二正丁酯 is 50602-77-2.
What is the molecular formula of 甲氨蝶呤二正丁酯?
The molecular formula of 甲氨蝶呤二正丁酯 is C28H38N8O5.
What is the molecular weight of 甲氨蝶呤二正丁酯?
The molecular weight of 甲氨蝶呤二正丁酯 is 566.30 g/mol.
Where can I buy 甲氨蝶呤二正丁酯?
You can request a quote for 甲氨蝶呤二正丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 甲氨蝶呤二正丁酯?
Yes, KEHONG BIO provides custom synthesis services for 甲氨蝶呤二正丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.