(6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate
TL;DR: (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate (CAS 331460-12-9) is a chemical compound with molecular formula C13H9NO6S and molecular weight 307.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6-nitro-1,3-benzodioxol-5-yl)methyl thiophene-2-carboxylate
Also Known As: (6-nitro-2H-1,3-benzodioxol-5-yl)methyl thiophene-2-carboxylate, (6-nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate, (6-nitro-1,3-benzodioxol-5-yl)methyl thiophene-2-carboxylate, AA-768/31128075, {6-nitro-1,3-benzodioxol-5-yl}methyl 2-thiophenecarboxylate
| Molecular Formula | C13H9NO6S |
|---|---|
| Molecular Weight | 307.02 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 119.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 307.01505 |
| Heavy Atoms | 21 |
| Complexity | 414.0 |
Chemical Identifiers
| CAS Number | 331460-12-9 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C(=C2)COC(=O)C3=CC=CS3)[N+](=O)[O-] |
| InChIKey | VEMKDUHOZUGHAM-UHFFFAOYSA-N |
Product Overview
(6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate (CAS 331460-12-9), with molecular formula C13H9NO6S and molecular weight 307.02 g/mol. IUPAC: (6-nitro-1,3-benzodioxol-5-yl)methyl thiophene-2-carboxylate.
Chemical Property Profile of (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate
Property Insights of (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate. The TPSA of 119.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate. Following Lipinski's Rule of Five, (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate has 0 hydrogen bond donor(s) and 7 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)methyl 2-thiophenecarboxylate?
The CAS number of (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate is 331460-12-9.
What is the molecular formula of (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate?
The molecular formula of (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate is C13H9NO6S.
What is the molecular weight of (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate?
The molecular weight of (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate is 307.02 g/mol.
Where can I buy (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate?
You can request a quote for (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate 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)methyl 2-thiophenecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for (6-Nitro-1,3-benzodioxol-5-yl)methyl 2-thiophenecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.