5-Chloro-5,8-dideazaisoaminopterin
TL;DR: 5-Chloro-5,8-dideazaisoaminopterin (CAS 5418-12-2) is a chemical compound with molecular formula C21H21ClN6O5 and molecular weight 472.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-[[4-[[(2,4-diamino-5-chloroquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
Also Known As: 5-Cddiap, 5-Chloro-5,8-dideazaisoaminopterin, L-Glutamic acid, N-(4-(((2,4-diamino-5-chloro-6-quinazolinyl)amino)methyl)benzoyl)-, (2S)-2-[[4-[[(2,4-diamino-5-chloroquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid, n-(4-{[(2,4-diamino-5-chloroquinazolin-6-yl)amino]methyl}benzoyl)-l-glutamic acid
| Molecular Formula | C21H21ClN6O5 |
|---|---|
| Molecular Weight | 472.13 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 194.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 9 |
| Exact Mass | 472.1262 |
| Heavy Atoms | 33 |
| Complexity | 707.0 |
Chemical Identifiers
| CAS Number | 5418-12-2 |
|---|---|
| SMILES | C1=CC(=CC=C1CNC2=C(C3=C(C=C2)N=C(N=C3N)N)Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| InChIKey | WGIKIIDKTQBKLQ-AWEZNQCLSA-N |
Product Overview
5-Chloro-5,8-dideazaisoaminopterin (CAS 5418-12-2), with molecular formula C21H21ClN6O5 and molecular weight 472.13 g/mol. IUPAC: (2S)-2-[[4-[[(2,4-diamino-5-chloroquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid.
Chemical Property Profile of 5-Chloro-5,8-dideazaisoaminopterin
Property Insights of 5-Chloro-5,8-dideazaisoaminopterin
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Chloro-5,8-dideazaisoaminopterin. The TPSA of 194.0 Ų indicates high polarity, suggesting 5-Chloro-5,8-dideazaisoaminopterin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5-Chloro-5,8-dideazaisoaminopterin has 6 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-Chloro-5,8-dideazaisoaminopterin?
The CAS number of 5-Chloro-5,8-dideazaisoaminopterin is 5418-12-2.
What is the molecular formula of 5-Chloro-5,8-dideazaisoaminopterin?
The molecular formula of 5-Chloro-5,8-dideazaisoaminopterin is C21H21ClN6O5.
What is the molecular weight of 5-Chloro-5,8-dideazaisoaminopterin?
The molecular weight of 5-Chloro-5,8-dideazaisoaminopterin is 472.13 g/mol.
Where can I buy 5-Chloro-5,8-dideazaisoaminopterin?
You can request a quote for 5-Chloro-5,8-dideazaisoaminopterin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Chloro-5,8-dideazaisoaminopterin?
Yes, KEHONG BIO provides custom synthesis services for 5-Chloro-5,8-dideazaisoaminopterin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.