Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate
TL;DR: Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate (CAS 111622-64-1) is a chemical compound with molecular formula C12H13N3O7 and molecular weight 311.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-morpholin-4-yl-3,5-dinitrobenzoate
Also Known As: methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate, methyl 4-morpholin-4-yl-3,5-dinitrobenzoate, methyl 4-morpholino-3,5-dinitrobenzoate, BAS 00928631, methyl 4-morpholino-3,5-dinitro-benzoate
| Molecular Formula | C12H13N3O7 |
|---|---|
| Molecular Weight | 311.08 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 130.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 311.07535 |
| Heavy Atoms | 22 |
| Complexity | 417.0 |
Chemical Identifiers
| CAS Number | 111622-64-1 |
|---|---|
| SMILES | COC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])N2CCOCC2)[N+](=O)[O-] |
| InChIKey | YLCGOIWLQUQPLK-UHFFFAOYSA-N |
Product Overview
Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate (CAS 111622-64-1), with molecular formula C12H13N3O7 and molecular weight 311.08 g/mol. IUPAC: methyl 4-morpholin-4-yl-3,5-dinitrobenzoate.
Chemical Property Profile of Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate
Property Insights of Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate. The TPSA of 130.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate. Following Lipinski's Rule of Five, Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate has 0 hydrogen bond donor(s) and 8 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-(morpholin-4-yl)-3,5-dinitrobenzoate?
The CAS number of Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate is 111622-64-1.
What is the molecular formula of Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate?
The molecular formula of Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate is C12H13N3O7.
What is the molecular weight of Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate?
The molecular weight of Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate is 311.08 g/mol.
Where can I buy Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate?
You can request a quote for Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(morpholin-4-yl)-3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.