4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate
TL;DR: 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate (CAS 709004-76-2) is a chemical compound with molecular formula C18H16BrNO5 and molecular weight 405.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-methoxycarbonylphenyl)methyl 2-acetamido-5-bromobenzoate
Also Known As: 4-(methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate, (4-methoxycarbonylphenyl)methyl 2-acetamido-5-bromobenzoate, 4-(methoxycarbonyl)benzyl 2-acetamido-5-bromobenzoate
| Molecular Formula | C18H16BrNO5 |
|---|---|
| Molecular Weight | 405.02 g/mol |
| LogP | 3.5511 |
| Topological Polar Surface Area | 81.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 405.02118 |
| Heavy Atoms | 25 |
| Complexity | 801.6138 |
Chemical Identifiers
| CAS Number | 709004-76-2 |
|---|---|
| SMILES | CC(=O)NC1=C(C=C(C=C1)Br)C(=O)OCC2=CC=C(C=C2)C(=O)OC |
Product Overview
4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate (CAS 709004-76-2), with molecular formula C18H16BrNO5 and molecular weight 405.02 g/mol. IUPAC: (4-methoxycarbonylphenyl)methyl 2-acetamido-5-bromobenzoate.
Chemical Property Profile of 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate
Property Insights of 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate
The XLogP value of 3.5511 indicates that 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate. Following Lipinski's Rule of Five, 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate 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 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate?
The CAS number of 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate is 709004-76-2.
What is the molecular formula of 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate?
The molecular formula of 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate is C18H16BrNO5.
What is the molecular weight of 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate?
The molecular weight of 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate is 405.02 g/mol.
Where can I buy 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate?
You can request a quote for 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-(Methoxycarbonyl)benzyl 2-(acetylamino)-5-bromobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.