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 261.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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
| Molecular Formula | C8H11N3O5S |
|---|---|
| Molecular Weight | 261.04 g/mol |
| LogP | 0.4767 |
| Topological Polar Surface Area | 135.56 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 261.04193 |
| Heavy Atoms | 17 |
| Complexity | 527.9622 |
Chemical Identifiers
| CAS Number | 112727-00-1 |
|---|---|
| SMILES | C1=CC(=C(C=C1N)[N+](=O)[O-])NCCS(=O)(=O)O |
Product Overview
N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate (CAS 112727-00-1), with molecular formula C8H11N3O5S and molecular weight 261.04 g/mol. IUPAC: 2-(4-amino-2-nitroanilino)ethanesulfonic acid.
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 0.4767 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate. The TPSA of 135.56 Ų falls within the moderate polarity range, balancing permeability and solubility for N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate. Following Lipinski's Rule of Five, N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
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 261.04 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 KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-(4-Isothiocyano-2-nitrophenyl)-2-aminoethanesulfonate?
Yes, KEHONG BIO 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.