Einecs 249-792-1
TL;DR: Einecs 249-792-1 (CAS 29707-62-8) is a chemical compound with molecular formula C23H23N3O8S and molecular weight 501.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl)methyl 3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Also Known As: 4-nitrobenzyl 3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-oxide, (4-nitrophenyl)methyl 3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4, 4-Nitrobenzyl (2S-(2alpha,5alpha,6beta))-3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate 4-oxide, EINECS 249-792-1
| Molecular Formula | C23H23N3O8S |
|---|---|
| Molecular Weight | 501.12 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 167.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 501.12057 |
| Heavy Atoms | 35 |
| Complexity | 876.0 |
Chemical Identifiers
| CAS Number | 29707-62-8 |
|---|---|
| SMILES | CC1(C(N2C(S1=O)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C |
| InChIKey | WNMFNGGUHIIQJE-UHFFFAOYSA-N |
Product Overview
Einecs 249-792-1 (CAS 29707-62-8), with molecular formula C23H23N3O8S and molecular weight 501.12 g/mol. IUPAC: (4-nitrophenyl)methyl 3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
Chemical Property Profile of Einecs 249-792-1
Property Insights of Einecs 249-792-1
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Einecs 249-792-1. The TPSA of 167.0 Ų indicates high polarity, suggesting Einecs 249-792-1 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Einecs 249-792-1 has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Einecs 249-792-1?
The CAS number of Einecs 249-792-1 is 29707-62-8.
What is the molecular formula of Einecs 249-792-1?
The molecular formula of Einecs 249-792-1 is C23H23N3O8S.
What is the molecular weight of Einecs 249-792-1?
The molecular weight of Einecs 249-792-1 is 501.12 g/mol.
Where can I buy Einecs 249-792-1?
You can request a quote for Einecs 249-792-1 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Einecs 249-792-1?
Yes, KEHONG BIO provides custom synthesis services for Einecs 249-792-1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.