EINECS 258-035-4
TL;DR: EINECS 258-035-4 (CAS 52602-94-5) is a chemical compound with molecular formula C15H16ClN3O5S and molecular weight 385.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
Also Known As: EINECS 258-035-4, p-Nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate monohydrochloride, (4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride, (4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate,hydrochloride, (4-Nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate--hydrogen chloride (1/1)
| Molecular Formula | C15H16ClN3O5S |
|---|---|
| Molecular Weight | 385.05 g/mol |
| LogP | 1.5762 |
| Topological Polar Surface Area | 115.77 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 385.04993 |
| Heavy Atoms | 25 |
| Complexity | 752.03864 |
Chemical Identifiers
| CAS Number | 52602-94-5 |
|---|---|
| SMILES | CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-].Cl |
Product Overview
EINECS 258-035-4 (CAS 52602-94-5), with molecular formula C15H16ClN3O5S and molecular weight 385.05 g/mol. IUPAC: (4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.
Chemical Property Profile of EINECS 258-035-4
Property Insights of EINECS 258-035-4
The XLogP value of 1.5762 suggests moderate lipophilicity, balancing water solubility and membrane permeability for EINECS 258-035-4. The TPSA of 115.77 Ų falls within the moderate polarity range, balancing permeability and solubility for EINECS 258-035-4. Following Lipinski's Rule of Five, EINECS 258-035-4 has 1 hydrogen bond donor(s) and 7 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 EINECS 258-035-4?
The CAS number of EINECS 258-035-4 is 52602-94-5.
What is the molecular formula of EINECS 258-035-4?
The molecular formula of EINECS 258-035-4 is C15H16ClN3O5S.
What is the molecular weight of EINECS 258-035-4?
The molecular weight of EINECS 258-035-4 is 385.05 g/mol.
Where can I buy EINECS 258-035-4?
You can request a quote for EINECS 258-035-4 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for EINECS 258-035-4?
Yes, KEHONG BIO provides custom synthesis services for EINECS 258-035-4 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.