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Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate
TL;DR: Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate (CAS 300567-24-2) is a chemical compound with molecular formula C12H13NO6S and molecular weight 299.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate
Also Known As: methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate, methyl 4-[(3-methoxy-3-oxopropyl)sulfanyl]-3-nitrobenzoate, methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate, Methyl 4-(3-Methoxy-3-oxopropyl)thio-3-nitrobenzoate, Methyl 4-([3-(methoxy)-3-oxopropyl]thio}-3-nitrobenzoate
| Molecular Formula | C12H13NO6S |
|---|---|
| Molecular Weight | 299.05 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 124.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 299.04636 |
| Heavy Atoms | 20 |
| Complexity | 369.0 |
Chemical Identifiers
| CAS Number | 300567-24-2 |
|---|---|
| SMILES | COC(=O)CCSC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-] |
| InChIKey | XYRFGRPUSVXKBF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate (CAS 300567-24-2), with molecular formula C12H13NO6S and molecular weight 299.05 g/mol. IUPAC: methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate.
Chemical Property Profile of Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate
Property Insights of Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate. The TPSA of 124.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate. Following Lipinski's Rule of Five, Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate has 0 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 Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate?
The CAS number of Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate is 300567-24-2.
What is the molecular formula of Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate?
The molecular formula of Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate is C12H13NO6S.
What is the molecular weight of Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate?
The molecular weight of Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate is 299.05 g/mol.
Where can I buy Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate?
You can request a quote for Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-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-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.