(3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate
TL;DR: (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate (CAS 3734-58-5) is a chemical compound with molecular formula C13H16NO8P and molecular weight 345.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate
Also Known As: 3-2-butenoicacid3-nitrobenzylester
| Molecular Formula | C13H16NO8P |
|---|---|
| Molecular Weight | 345.06 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 117.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 345.06134 |
| Heavy Atoms | 23 |
| Complexity | 493.0 |
Chemical Identifiers
| CAS Number | 3734-58-5 |
|---|---|
| SMILES | CC(=CC(=O)OCC1=CC(=CC=C1)[N+](=O)[O-])OP(=O)(OC)OC |
| InChIKey | QHMCMUZANLPSPL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate (CAS 3734-58-5), with molecular formula C13H16NO8P and molecular weight 345.06 g/mol. IUPAC: (3-nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate.
Chemical Property Profile of (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate
Property Insights of (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate. The TPSA of 117.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate. Following Lipinski's Rule of Five, (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate 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 (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate?
The CAS number of (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate is 3734-58-5.
What is the molecular formula of (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate?
The molecular formula of (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate is C13H16NO8P.
What is the molecular weight of (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate?
The molecular weight of (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate is 345.06 g/mol.
Where can I buy (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate?
You can request a quote for (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate?
Yes, KEHONG BIO provides custom synthesis services for (3-Nitrophenyl)methyl 3-dimethoxyphosphoryloxybut-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.