6-nitro-1,3-benzodioxol-5-yl benzoate
TL;DR: 6-nitro-1,3-benzodioxol-5-yl benzoate (CAS 69978-45-6) is a chemical compound with molecular formula C17H19BrO4 and molecular weight 366.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6-bromo-1,3-benzodioxol-5-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Also Known As: 6-nitro-1,3-benzodioxol-5-yl benzoate, (6-bromo-1,3-benzodioxol-5-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate, 6-bromo-1,3-benzodioxol-5-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate, 6-Bromo-2H-1,3-benzodioxol-5-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
| Molecular Formula | C17H19BrO4 |
|---|---|
| Molecular Weight | 366.05 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 44.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 366.04666 |
| Heavy Atoms | 22 |
| Complexity | 483.0 |
Chemical Identifiers
| CAS Number | 69978-45-6 |
|---|---|
| SMILES | CC(=CC1C(C1(C)C)C(=O)OC2=C(C=C3C(=C2)OCO3)Br)C |
| InChIKey | UWGUZNCQFYSEFK-UHFFFAOYSA-N |
Product Overview
6-nitro-1,3-benzodioxol-5-yl benzoate (CAS 69978-45-6), with molecular formula C17H19BrO4 and molecular weight 366.05 g/mol. IUPAC: (6-bromo-1,3-benzodioxol-5-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
Chemical Property Profile of 6-nitro-1,3-benzodioxol-5-yl benzoate
Property Insights of 6-nitro-1,3-benzodioxol-5-yl benzoate
The XLogP value of 4.9 indicates that 6-nitro-1,3-benzodioxol-5-yl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.8 Ų, 6-nitro-1,3-benzodioxol-5-yl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 6-nitro-1,3-benzodioxol-5-yl benzoate has 0 hydrogen bond donor(s) and 4 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 6-nitro-1,3-benzodioxol-5-yl benzoate?
The CAS number of 6-nitro-1,3-benzodioxol-5-yl benzoate is 69978-45-6.
What is the molecular formula of 6-nitro-1,3-benzodioxol-5-yl benzoate?
The molecular formula of 6-nitro-1,3-benzodioxol-5-yl benzoate is C17H19BrO4.
What is the molecular weight of 6-nitro-1,3-benzodioxol-5-yl benzoate?
The molecular weight of 6-nitro-1,3-benzodioxol-5-yl benzoate is 366.05 g/mol.
Where can I buy 6-nitro-1,3-benzodioxol-5-yl benzoate?
You can request a quote for 6-nitro-1,3-benzodioxol-5-yl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-nitro-1,3-benzodioxol-5-yl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 6-nitro-1,3-benzodioxol-5-yl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.