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Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate
TL;DR: Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate (CAS 13909-26-7) is a chemical compound with molecular formula C12H14ClN3O4 and molecular weight 299.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[[2-chloroethyl(nitroso)carbamoyl]amino]benzoate
Also Known As: Benzoic acid, ethyl ester, BK 11, ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate, ethyl 4-[[2-chloroethyl(nitroso)carbamoyl]amino]benzoate, Benzoic acid, p-[3-(2-chloroethyl)-3-nitrosoureido]-, ethyl ester
| Molecular Formula | C12H14ClN3O4 |
|---|---|
| Molecular Weight | 299.07 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 88.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 299.0673 |
| Heavy Atoms | 20 |
| Complexity | 346.0 |
Chemical Identifiers
| CAS Number | 13909-26-7 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC(=O)N(CCCl)N=O |
| InChIKey | PBVQERAEORYKDE-UHFFFAOYSA-N |
Product Overview
Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate (CAS 13909-26-7), with molecular formula C12H14ClN3O4 and molecular weight 299.07 g/mol. IUPAC: ethyl 4-[[2-chloroethyl(nitroso)carbamoyl]amino]benzoate.
Chemical Property Profile of Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate
Property Insights of Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate. The TPSA of 88.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate. Following Lipinski's Rule of Five, Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate has 1 hydrogen bond donor(s) and 5 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 Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate?
The CAS number of Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate is 13909-26-7.
What is the molecular formula of Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate?
The molecular formula of Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate is C12H14ClN3O4.
What is the molecular weight of Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate?
The molecular weight of Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate is 299.07 g/mol.
Where can I buy Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate?
You can request a quote for Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.