Methyl 3-nitronaphthalene-1-carboxylate
TL;DR: Methyl 3-nitronaphthalene-1-carboxylate (CAS 13817-74-8) is a chemical compound with molecular formula C12H9NO4 and molecular weight 231.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-nitronaphthalene-1-carboxylate
Also Known As: methyl 3-nitro-1-naphthoate, methyl 3-nitronaphthalene-1-carboxylate, Methyl3-Nitro-1-naphthoate, 3-Nitro-naphthalene-1-carboxylic acid methyl ester, 1-Naphthalenecarboxylic acid, 3-nitro-, methyl ester
| Molecular Formula | C12H9NO4 |
|---|---|
| Molecular Weight | 231.05 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 231.05316 |
| Heavy Atoms | 17 |
| Complexity | 312.0 |
Chemical Identifiers
| CAS Number | 13817-74-8 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC2=CC=CC=C21)[N+](=O)[O-] |
| InChIKey | QFUDSCNJHFVWIB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 3-nitronaphthalene-1-carboxylate (CAS 13817-74-8), with molecular formula C12H9NO4 and molecular weight 231.05 g/mol. IUPAC: methyl 3-nitronaphthalene-1-carboxylate.
Chemical Property Profile of Methyl 3-nitronaphthalene-1-carboxylate
Property Insights of Methyl 3-nitronaphthalene-1-carboxylate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-nitronaphthalene-1-carboxylate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-nitronaphthalene-1-carboxylate. Following Lipinski's Rule of Five, Methyl 3-nitronaphthalene-1-carboxylate has 0 hydrogen bond donor(s) and 4 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 3-nitronaphthalene-1-carboxylate?
The CAS number of Methyl 3-nitronaphthalene-1-carboxylate is 13817-74-8.
What is the molecular formula of Methyl 3-nitronaphthalene-1-carboxylate?
The molecular formula of Methyl 3-nitronaphthalene-1-carboxylate is C12H9NO4.
What is the molecular weight of Methyl 3-nitronaphthalene-1-carboxylate?
The molecular weight of Methyl 3-nitronaphthalene-1-carboxylate is 231.05 g/mol.
Where can I buy Methyl 3-nitronaphthalene-1-carboxylate?
You can request a quote for Methyl 3-nitronaphthalene-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-nitronaphthalene-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-nitronaphthalene-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.