1,4-Naphthalenedione,5,8-dimethyl
TL;DR: 1,4-Naphthalenedione,5,8-dimethyl (CAS 31576-33-7) is a chemical compound with molecular formula C21H26Cl2FN5O5S2 and molecular weight 581.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-4-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]benzenesulfonyl fluoride;ethanesulfonic acid
Also Known As: 1,4-Naphthalenedione,5,8-dimethyl, ethanesulfonic acid- 2-chloro-4-{2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenyl]ethyl}benzenesulfonyl fluoride(1:1), 2-chloro-4-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-tr, 2-chloro-4-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]benzenesulfonyl fluoride,ethanesulfonic acid, 2-chloro-4-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]benzenesulfonyl fluoride; ethanesulfonic acid
| Molecular Formula | C21H26Cl2FN5O5S2 |
|---|---|
| Molecular Weight | 581.07 g/mol |
| LogP | 3.5164 |
| Topological Polar Surface Area | 185.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 581.07367 |
| Heavy Atoms | 36 |
| Complexity | 906.0 |
Chemical Identifiers
| CAS Number | 31576-33-7 |
|---|---|
| SMILES | CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)CCC3=CC(=C(C=C3)S(=O)(=O)F)Cl)Cl)N)N)C |
| InChIKey | ZUFCEQPUJSUYMA-UHFFFAOYSA-N |
Product Overview
1,4-Naphthalenedione,5,8-dimethyl (CAS 31576-33-7), with molecular formula C21H26Cl2FN5O5S2 and molecular weight 581.07 g/mol. IUPAC: 2-chloro-4-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]benzenesulfonyl fluoride;ethanesulfonic acid.
Chemical Property Profile of 1,4-Naphthalenedione,5,8-dimethyl
Property Insights of 1,4-Naphthalenedione,5,8-dimethyl
The XLogP value of 3.5164 indicates that 1,4-Naphthalenedione,5,8-dimethyl is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 185.0 Ų indicates high polarity, suggesting 1,4-Naphthalenedione,5,8-dimethyl may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1,4-Naphthalenedione,5,8-dimethyl has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1,4-Naphthalenedione,5,8-dimethyl?
The CAS number of 1,4-Naphthalenedione,5,8-dimethyl is 31576-33-7.
What is the molecular formula of 1,4-Naphthalenedione,5,8-dimethyl?
The molecular formula of 1,4-Naphthalenedione,5,8-dimethyl is C21H26Cl2FN5O5S2.
What is the molecular weight of 1,4-Naphthalenedione,5,8-dimethyl?
The molecular weight of 1,4-Naphthalenedione,5,8-dimethyl is 581.07 g/mol.
Where can I buy 1,4-Naphthalenedione,5,8-dimethyl?
You can request a quote for 1,4-Naphthalenedione,5,8-dimethyl directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-Naphthalenedione,5,8-dimethyl?
Yes, KEHONG BIO provides custom synthesis services for 1,4-Naphthalenedione,5,8-dimethyl and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.