1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)-
TL;DR: 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)- (CAS 86617-00-7) is a chemical compound with molecular formula C18H14ClF3O4 and molecular weight 386.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (2S,4S)-6-chloro-4-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-benzodioxine-2-carboxylate
Also Known As: 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)-, methyl (2S,4S)-6-chloro-4-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-benzodioxine-2-carboxylate, Methyl (2S,4S)-6-chloro-4-methyl-4-[3-(trifluoromethyl)phenyl]-2H,4H-1,3-benzodioxine-2-carboxylate, BRN 5144728, RefChem:217820
| Molecular Formula | C18H14ClF3O4 |
|---|---|
| Molecular Weight | 386.05 g/mol |
| LogP | 4.5304 |
| Topological Polar Surface Area | 44.76 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 386.05328 |
| Heavy Atoms | 26 |
| Complexity | 852.5701 |
Chemical Identifiers
| CAS Number | 86617-00-7 |
|---|---|
| SMILES | C[C@@]1(C2=C(C=CC(=C2)Cl)O[C@@H](O1)C(=O)OC)C3=CC(=CC=C3)C(F)(F)F |
Product Overview
1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)- (CAS 86617-00-7), with molecular formula C18H14ClF3O4 and molecular weight 386.05 g/mol. IUPAC: methyl (2S,4S)-6-chloro-4-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-benzodioxine-2-carboxylate.
Chemical Property Profile of 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)-
Property Insights of 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)-
The XLogP value of 4.5304 indicates that 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.76 Ų, 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)- 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 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)-?
The CAS number of 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)- is 86617-00-7.
What is the molecular formula of 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)-?
The molecular formula of 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)- is C18H14ClF3O4.
What is the molecular weight of 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)-?
The molecular weight of 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)- is 386.05 g/mol.
Where can I buy 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)-?
You can request a quote for 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)-?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, methyl ester, (E)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.