3'-Chloromethotrexate
TL;DR: 3'-Chloromethotrexate (CAS 5472-96-8) is a chemical compound with molecular formula C20H21ClN8O5 and molecular weight 488.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Also Known As: 3'-Chloromethotrexate, 3'-Cloromethotrexate, 3'-Chloroamethopterin, SKI 23338, AI3-50533
| Molecular Formula | C20H21ClN8O5 |
|---|---|
| Molecular Weight | 488.13 g/mol |
| LogP | -1.2 |
| Topological Polar Surface Area | 211.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Exact Mass | 488.13235 |
| Heavy Atoms | 34 |
| Complexity | 748.0 |
Chemical Identifiers
| CAS Number | 5472-96-8 |
|---|---|
| SMILES | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)Cl |
| InChIKey | IYLMHKCROXNDKO-UHFFFAOYSA-N |
Product Overview
3'-Chloromethotrexate (CAS 5472-96-8), with molecular formula C20H21ClN8O5 and molecular weight 488.13 g/mol. IUPAC: 2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.
Chemical Property Profile of 3'-Chloromethotrexate
Property Insights of 3'-Chloromethotrexate
The XLogP value of -1.2 indicates that 3'-Chloromethotrexate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 211.0 Ų indicates high polarity, suggesting 3'-Chloromethotrexate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3'-Chloromethotrexate 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 3'-Chloromethotrexate?
The CAS number of 3'-Chloromethotrexate is 5472-96-8.
What is the molecular formula of 3'-Chloromethotrexate?
The molecular formula of 3'-Chloromethotrexate is C20H21ClN8O5.
What is the molecular weight of 3'-Chloromethotrexate?
The molecular weight of 3'-Chloromethotrexate is 488.13 g/mol.
Where can I buy 3'-Chloromethotrexate?
You can request a quote for 3'-Chloromethotrexate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3'-Chloromethotrexate?
Yes, KEHONG BIO provides custom synthesis services for 3'-Chloromethotrexate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.