1-isocyano-2,4-dimethyl-benzene
TL;DR: 1-isocyano-2,4-dimethyl-benzene (CAS 31222-64-7) is a chemical compound with molecular formula C20H25ClFN5O6S2 and molecular weight 549.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonyl fluoride;ethanesulfonic acid
Also Known As: 1-isocyano-2,4-dimethyl-benzene, ethanesulfonic acid- 4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzenesulfonyl fluoride(1:1), 4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonyl fluoride,ethanesulfonic acid, 4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonyl fluoride; ethanesulfonic acid, 4-[[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonyl fluoride;ethanesulfonic acid
| Molecular Formula | C20H25ClFN5O6S2 |
|---|---|
| Molecular Weight | 549.09 g/mol |
| LogP | 2.6568 |
| Topological Polar Surface Area | 195.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 549.09186 |
| Heavy Atoms | 35 |
| Complexity | 867.0 |
Chemical Identifiers
| CAS Number | 31222-64-7 |
|---|---|
| SMILES | CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC=C(C=C3)S(=O)(=O)F)Cl)N)N)C |
| InChIKey | AFDKDOJUXSJEIM-UHFFFAOYSA-N |
Product Overview
1-isocyano-2,4-dimethyl-benzene (CAS 31222-64-7), with molecular formula C20H25ClFN5O6S2 and molecular weight 549.09 g/mol. IUPAC: 4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonyl fluoride;ethanesulfonic acid.
Chemical Property Profile of 1-isocyano-2,4-dimethyl-benzene
Property Insights of 1-isocyano-2,4-dimethyl-benzene
The XLogP value of 2.6568 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-isocyano-2,4-dimethyl-benzene. The TPSA of 195.0 Ų indicates high polarity, suggesting 1-isocyano-2,4-dimethyl-benzene may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1-isocyano-2,4-dimethyl-benzene has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-isocyano-2,4-dimethyl-benzene?
The CAS number of 1-isocyano-2,4-dimethyl-benzene is 31222-64-7.
What is the molecular formula of 1-isocyano-2,4-dimethyl-benzene?
The molecular formula of 1-isocyano-2,4-dimethyl-benzene is C20H25ClFN5O6S2.
What is the molecular weight of 1-isocyano-2,4-dimethyl-benzene?
The molecular weight of 1-isocyano-2,4-dimethyl-benzene is 549.09 g/mol.
Where can I buy 1-isocyano-2,4-dimethyl-benzene?
You can request a quote for 1-isocyano-2,4-dimethyl-benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-isocyano-2,4-dimethyl-benzene?
Yes, KEHONG BIO provides custom synthesis services for 1-isocyano-2,4-dimethyl-benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.