alpha-Chlorohydrin-bis(3-nitrobenzoate)
TL;DR: alpha-Chlorohydrin-bis(3-nitrobenzoate) (CAS 75645-14-6) is a chemical compound with molecular formula C17H13ClN2O8 and molecular weight 408.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-chloro-2-(3-nitrobenzoyl)oxypropyl] 3-nitrobenzoate
Also Known As: alpha-chlorohydrin-BMNB, alpha-Chlorohydrin bis(m-nitrobenzoate), alpha-Chlorohydrin-bis(3-nitrobenzoate), Alpha-chlorohydrin-bis(meta-nitrobenzoate), [3-chloro-2-(3-nitrobenzoyl)oxypropyl] 3-nitrobenzoate
| Molecular Formula | C17H13ClN2O8 |
|---|---|
| Molecular Weight | 408.04 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 144.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 408.03604 |
| Heavy Atoms | 28 |
| Complexity | 591.0 |
Chemical Identifiers
| CAS Number | 75645-14-6 |
|---|---|
| SMILES | C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC(CCl)OC(=O)C2=CC(=CC=C2)[N+](=O)[O-] |
| InChIKey | KJOBVSGFGZSCKJ-UHFFFAOYSA-N |
Product Overview
alpha-Chlorohydrin-bis(3-nitrobenzoate) (CAS 75645-14-6), with molecular formula C17H13ClN2O8 and molecular weight 408.04 g/mol. IUPAC: [3-chloro-2-(3-nitrobenzoyl)oxypropyl] 3-nitrobenzoate.
Chemical Property Profile of alpha-Chlorohydrin-bis(3-nitrobenzoate)
Property Insights of alpha-Chlorohydrin-bis(3-nitrobenzoate)
The XLogP value of 3.6 indicates that alpha-Chlorohydrin-bis(3-nitrobenzoate) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 144.0 Ų indicates high polarity, suggesting alpha-Chlorohydrin-bis(3-nitrobenzoate) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, alpha-Chlorohydrin-bis(3-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 alpha-Chlorohydrin-bis(3-nitrobenzoate)?
The CAS number of alpha-Chlorohydrin-bis(3-nitrobenzoate) is 75645-14-6.
What is the molecular formula of alpha-Chlorohydrin-bis(3-nitrobenzoate)?
The molecular formula of alpha-Chlorohydrin-bis(3-nitrobenzoate) is C17H13ClN2O8.
What is the molecular weight of alpha-Chlorohydrin-bis(3-nitrobenzoate)?
The molecular weight of alpha-Chlorohydrin-bis(3-nitrobenzoate) is 408.04 g/mol.
Where can I buy alpha-Chlorohydrin-bis(3-nitrobenzoate)?
You can request a quote for alpha-Chlorohydrin-bis(3-nitrobenzoate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-Chlorohydrin-bis(3-nitrobenzoate)?
Yes, KEHONG BIO provides custom synthesis services for alpha-Chlorohydrin-bis(3-nitrobenzoate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.