RefChem:327345
TL;DR: RefChem:327345 (CAS 111909-93-4) is a chemical compound with molecular formula C18H20ClN3O7S and molecular weight 457.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
acetic acid;(3-chloro-5-ethylsulfonyloxyphenyl) 4-(diaminomethylideneamino)benzoate
Also Known As: Benzoic acid, 4-((aminoiminomethyl)amino)-, 3-chloro-5-((ethylsulfonyl)oxy)phenyl ester, monoacetate, Acetic Acid; (3-chloro-5-ethylsulfonyloxy-phenyl) 4-(diaminomethylideneamino)benzoate, acetic acid; (3-chloro-5-ethylsulfonyloxyphenyl) 4-(diaminomethylideneamino)benzoate, Acetic acid--3-chloro-5-[(ethanesulfonyl)oxy]phenyl 4-[(diaminomethylidene)amino]benzoate (1/1), RefChem:327345
| Molecular Formula | C18H20ClN3O7S |
|---|---|
| Molecular Weight | 457.07 g/mol |
| LogP | 2.2835 |
| Topological Polar Surface Area | 171.37 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 457.07104 |
| Heavy Atoms | 30 |
| Complexity | 1030.2456 |
Chemical Identifiers
| CAS Number | 111909-93-4 |
|---|---|
| SMILES | CCS(=O)(=O)OC1=CC(=CC(=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N)Cl.CC(=O)O |
Product Overview
RefChem:327345 (CAS 111909-93-4), with molecular formula C18H20ClN3O7S and molecular weight 457.07 g/mol. IUPAC: acetic acid;(3-chloro-5-ethylsulfonyloxyphenyl) 4-(diaminomethylideneamino)benzoate.
Chemical Property Profile of RefChem:327345
Property Insights of RefChem:327345
The XLogP value of 2.2835 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:327345. The TPSA of 171.37 Ų indicates high polarity, suggesting RefChem:327345 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:327345 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
Frequently Asked Questions
What is the CAS number of RefChem:327345?
The CAS number of RefChem:327345 is 111909-93-4.
What is the molecular formula of RefChem:327345?
The molecular formula of RefChem:327345 is C18H20ClN3O7S.
What is the molecular weight of RefChem:327345?
The molecular weight of RefChem:327345 is 457.07 g/mol.
Where can I buy RefChem:327345?
You can request a quote for RefChem:327345 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:327345?
Yes, KEHONG BIO provides custom synthesis services for RefChem:327345 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.