Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate
TL;DR: Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate (CAS 53631-75-7) is a chemical compound with molecular formula C12H13NO6 and molecular weight 267.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 5-methoxy-2-nitro-4-prop-2-enoxybenzoate
Also Known As: methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate, methyl 5-methoxy-2-nitro-4-(2-propenoxy)benzoate, methyl 5-methoxy-2-nitro-4-prop-2-enoxybenzoate, benzoic acid, 5-methoxy-2-nitro-4-(2-propenyloxy)-, methyl ester, InChI=1/C12H13NO6/c1-4-5-19-11-7-9(13(15)16)8(12(14)18-3)6-10(11)17-2/h4,6-7H,1,5H2,2-3H
| Molecular Formula | C12H13NO6 |
|---|---|
| Molecular Weight | 267.07 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 90.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 267.07428 |
| Heavy Atoms | 19 |
| Complexity | 340.0 |
Chemical Identifiers
| CAS Number | 53631-75-7 |
|---|---|
| SMILES | COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])OCC=C |
| InChIKey | BXGSIXMERHRMSK-UHFFFAOYSA-N |
Product Overview
Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate (CAS 53631-75-7), with molecular formula C12H13NO6 and molecular weight 267.07 g/mol. IUPAC: methyl 5-methoxy-2-nitro-4-prop-2-enoxybenzoate.
Chemical Property Profile of Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate
Property Insights of Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate. The TPSA of 90.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate. Following Lipinski's Rule of Five, Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate has 0 hydrogen bond donor(s) and 6 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 Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate?
The CAS number of Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate is 53631-75-7.
What is the molecular formula of Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate?
The molecular formula of Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate is C12H13NO6.
What is the molecular weight of Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate?
The molecular weight of Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate is 267.07 g/mol.
Where can I buy Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate?
You can request a quote for Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(allyloxy)-5-methoxy-2-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.