N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate
TL;DR: N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate (CAS 112727-00-1) is a chemical compound with molecular formula C8H11N3O5S and molecular weight 261.04193 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(4-amino-2-nitroanilino)ethanesulfonic acid
Also Known As: Nip-taurine, 2-(4-amino-2-nitroanilino)ethanesulfonic acid, N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate, 2-((4-Amino-2-nitrophenyl)amino)ethanesulfonic acid, 2-(4-isothiocyanato-2-nitroanilino)ethanesulfonate
Technical Specifications
| Molecular Formula | C8H11N3O5S |
| Molecular Weight | 261.04193 g/mol |
| XLogP | 0.5 |
| Topological Polar Surface Area (TPSA) | 147.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 261.04193 Da |
| Heavy Atoms | 17 |
| Complexity | 360.0 |
| SMILES | C1=CC(=C(C=C1N)[N+](=O)[O-])NCCS(=O)(=O)O |
| InChIKey | IYJZSNHGFVTSEJ-UHFFFAOYSA-N |
Chemical Property Profile of N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate
Property Insights of N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate. The TPSA of 147.0 Ų indicates high polarity, suggesting N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate?
The CAS number of N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate is 112727-00-1.
What is the molecular formula of N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate?
The molecular formula of N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate is C8H11N3O5S.
What is the molecular weight of N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate?
The molecular weight of N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate is 261.04193 g/mol.
Where can I buy N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate?
You can request a quote for N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate?
Yes, CoreyChem provides custom synthesis services for N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.