(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate
TL;DR: (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate (CAS 61656-62-0) is a chemical compound with molecular formula C13H15NO6 and molecular weight 281.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate
Also Known As: (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate, 1,3-Dioxolane-4-methanol, 2,2-dimethyl-, 4-nitrobenzoate, (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate #, Benzoic acid, 4-nitro-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
| Molecular Formula | C13H15NO6 |
|---|---|
| Molecular Weight | 281.09 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 90.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 281.08994 |
| Heavy Atoms | 20 |
| Complexity | 370.0 |
Chemical Identifiers
| CAS Number | 61656-62-0 |
|---|---|
| SMILES | CC1(OCC(O1)COC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C |
| InChIKey | NKDPWBPFSRNLRK-UHFFFAOYSA-N |
Product Overview
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate (CAS 61656-62-0), with molecular formula C13H15NO6 and molecular weight 281.09 g/mol. IUPAC: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate.
Chemical Property Profile of (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate
Property Insights of (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate. The TPSA of 90.6 Ų falls within the moderate polarity range, balancing permeability and solubility for (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate. Following Lipinski's Rule of Five, (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate 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 (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate?
The CAS number of (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate is 61656-62-0.
What is the molecular formula of (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate?
The molecular formula of (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate is C13H15NO6.
What is the molecular weight of (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate?
The molecular weight of (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate is 281.09 g/mol.
Where can I buy (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate?
You can request a quote for (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.