![methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate structure](/static/products/3494/349439-99-2.webp)
methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate
TL;DR: methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate (CAS 349439-99-2) is a chemical compound with molecular formula C21H21N3O7 and molecular weight 427.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate
Also Known As: methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate, methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate, Methyl 3-[4-(benzo[1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl]-5-nitro-benzoate, methyl 3-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-5-nitrobenzoate, METHYL 3-{[4-(1,3-BENZODIOXOL-5-YLMETHYL)PIPERAZINO]CARBONYL}-5-NITROBENZOATE
| Molecular Formula | C21H21N3O7 |
|---|---|
| Molecular Weight | 427.14 g/mol |
| LogP | 2.0681 |
| Topological Polar Surface Area | 111.45 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 427.13794 |
| Heavy Atoms | 31 |
| Complexity | 1031.6285 |
Chemical Identifiers
| CAS Number | 349439-99-2 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-] |
Product Overview
methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate (CAS 349439-99-2), with molecular formula C21H21N3O7 and molecular weight 427.14 g/mol. IUPAC: methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate.
Chemical Property Profile of methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate
Property Insights of methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate
The XLogP value of 2.0681 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate. The TPSA of 111.45 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate. Following Lipinski's Rule of Five, methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate 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 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate?
The CAS number of methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate is 349439-99-2.
What is the molecular formula of methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate?
The molecular formula of methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate is C21H21N3O7.
What is the molecular weight of methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate?
The molecular weight of methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate is 427.14 g/mol.
Where can I buy methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate?
You can request a quote for methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-5-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.