![1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate structure](/static/products/852/852709-12-7.png)
1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
TL;DR: 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CAS 852709-12-7) is a chemical compound with molecular formula C18H15N3O5S and molecular weight 385.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
Also Known As: 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate, 1-Cyanoethyl 2-({2-[(2H-1,3-benzodioxol-5-yl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylate
| Molecular Formula | C18H15N3O5S |
|---|---|
| Molecular Weight | 385.07 g/mol |
| LogP | 2.60998 |
| Topological Polar Surface Area | 110.54 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 385.07324 |
| Heavy Atoms | 27 |
| Complexity | 912.11035 |
Chemical Identifiers
| CAS Number | 852709-12-7 |
|---|---|
| SMILES | CC(C#N)OC(=O)C1=C(N=CC=C1)SCC(=O)NC2=CC3=C(C=C2)OCO3 |
Product Overview
1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CAS 852709-12-7), with molecular formula C18H15N3O5S and molecular weight 385.07 g/mol. IUPAC: 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
Chemical Property Profile of 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
Property Insights of 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
The XLogP value of 2.60998 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate. The TPSA of 110.54 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate. Following Lipinski's Rule of Five, 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has 1 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 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The CAS number of 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is 852709-12-7.
What is the molecular formula of 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The molecular formula of 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is C18H15N3O5S.
What is the molecular weight of 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The molecular weight of 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is 385.07 g/mol.
Where can I buy 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
You can request a quote for 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for 1-cyanoethyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.