2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester
TL;DR: 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester (CAS 22071-10-9) is a chemical compound with molecular formula C6H5Cl3N2O2 and molecular weight 241.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-amino-4,4,4-trichloro-2-cyanobut-2-enoate
Also Known As: NCI60_007659, methyl 3-amino-4,4,4-trichloro-2-cyanobut-2-enoate, 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester
| Molecular Formula | C6H5Cl3N2O2 |
|---|---|
| Molecular Weight | 241.94 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 76.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 241.94167 |
| Heavy Atoms | 13 |
| Complexity | 297.0 |
Chemical Identifiers
| CAS Number | 22071-10-9 |
|---|---|
| SMILES | COC(=O)C(=C(C(Cl)(Cl)Cl)N)C#N |
| InChIKey | HTKQPJJUFCSKJD-UHFFFAOYSA-N |
Product Overview
2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester (CAS 22071-10-9), with molecular formula C6H5Cl3N2O2 and molecular weight 241.94 g/mol. IUPAC: methyl 3-amino-4,4,4-trichloro-2-cyanobut-2-enoate.
Chemical Property Profile of 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester
Property Insights of 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester. The TPSA of 76.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester. Following Lipinski's Rule of Five, 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester has 1 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 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester?
The CAS number of 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester is 22071-10-9.
What is the molecular formula of 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester?
The molecular formula of 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester is C6H5Cl3N2O2.
What is the molecular weight of 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester?
The molecular weight of 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester is 241.94 g/mol.
Where can I buy 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester?
You can request a quote for 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Butenoic acid, 3-amino-4,4,4-trichloro-2-cyano-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.