![N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine structure](/static/products/5970/59704-76-6.webp)
N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine
TL;DR: N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine (CAS 59704-76-6) is a chemical compound with molecular formula C29H39N5O7S and molecular weight 601.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,5R)-3,3-dimethyl-6-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Also Known As: N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine, 6-(D-(-)-alpha-(4-Octyl-2,3-dioxo-1-piperazinecarboxamido)phenylacetamido)penicillanic acid, (2S,5R)-3,3-dimethyl-6-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((((4-octyl-2,3-dioxo-1-piperazinyl)carboxyl)amino)phenylacetyl)amino)-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*)))-, (2S,5R)-6-[(1-Hydroxy-2-{[hydroxy(4-octyl-2,3-dioxopiperazin-1-yl)methylidene]amino}-2-phenylethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
| Molecular Formula | C29H39N5O7S |
|---|---|
| Molecular Weight | 601.26 g/mol |
| LogP | 2.1003 |
| Topological Polar Surface Area | 156.43 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 12 |
| Exact Mass | 601.257 |
| Heavy Atoms | 42 |
| Complexity | 1225.9847 |
Chemical Identifiers
| CAS Number | 59704-76-6 |
|---|---|
| SMILES | CCCCCCCCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O |
Product Overview
N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine (CAS 59704-76-6), with molecular formula C29H39N5O7S and molecular weight 601.26 g/mol. IUPAC: (2S,5R)-3,3-dimethyl-6-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
Chemical Property Profile of N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine
Property Insights of N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine
The XLogP value of 2.1003 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine. The TPSA of 156.43 Ų indicates high polarity, suggesting N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine?
The CAS number of N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine is 59704-76-6.
What is the molecular formula of N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine?
The molecular formula of N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine is C29H39N5O7S.
What is the molecular weight of N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine?
The molecular weight of N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine is 601.26 g/mol.
Where can I buy N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine?
You can request a quote for N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine?
Yes, KEHONG BIO provides custom synthesis services for N-(2,2,2-trifluoroethyl)benzo[d][1,3]dioxol-5-amine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.