Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate
TL;DR: Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate (CAS 900019-33-2) is a chemical compound with molecular formula C12H14N2O4S and molecular weight 282.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-nitro-4-thiomorpholin-4-ylbenzoate
Also Known As: methyl 3-nitro-4-thiomorpholin-4-ylbenzoate, methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate, methyl 3-nitro-4-(thiomorpholin-4-yl)benzoate, methyl3-nitro-4-(thiomorpholin-4-yl)benzoate, 6Y-0862
| Molecular Formula | C12H14N2O4S |
|---|---|
| Molecular Weight | 282.07 g/mol |
| LogP | 1.9346 |
| Topological Polar Surface Area | 72.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 282.0674 |
| Heavy Atoms | 19 |
| Complexity | 500.50278 |
Chemical Identifiers
| CAS Number | 900019-33-2 |
|---|---|
| SMILES | COC(=O)C1=CC(=C(C=C1)N2CCSCC2)[N+](=O)[O-] |
Product Overview
Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate (CAS 900019-33-2), with molecular formula C12H14N2O4S and molecular weight 282.07 g/mol. IUPAC: methyl 3-nitro-4-thiomorpholin-4-ylbenzoate.
Chemical Property Profile of Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate
Property Insights of Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate
The XLogP value of 1.9346 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate. The TPSA of 72.68 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate. Following Lipinski's Rule of Five, Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate 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 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate?
The CAS number of Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate is 900019-33-2.
What is the molecular formula of Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate?
The molecular formula of Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate is C12H14N2O4S.
What is the molecular weight of Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate?
The molecular weight of Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate is 282.07 g/mol.
Where can I buy Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate?
You can request a quote for Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-nitro-4-(1,4-thiazinan-4-yl)benzenecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.