2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate
TL;DR: 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate (CAS 91494-79-0) is a chemical compound with molecular formula C12H14ClNO4 and molecular weight 271.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2-chloroethylamino)ethyl 1,3-benzodioxole-5-carboxylate
Also Known As: 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate, 2-(2-chloroethylamino)ethyl 1,3-benzodioxole-5-carboxylate, 1-(chloromethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline hydrochloride, 2-[(2-CHLOROETHYL)AMINO]ETHYL 2H-1,3-BENZODIOXOLE-5-CARBOXYLATE
| Molecular Formula | C12H14ClNO4 |
|---|---|
| Molecular Weight | 271.06 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 56.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 271.06113 |
| Heavy Atoms | 18 |
| Complexity | 277.0 |
Chemical Identifiers
| CAS Number | 91494-79-0 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C(=O)OCCNCCCl |
| InChIKey | AOMFSLRLSXKOEL-UHFFFAOYSA-N |
Product Overview
2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate (CAS 91494-79-0), with molecular formula C12H14ClNO4 and molecular weight 271.06 g/mol. IUPAC: 2-(2-chloroethylamino)ethyl 1,3-benzodioxole-5-carboxylate.
Chemical Property Profile of 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate
Property Insights of 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate. With a topological polar surface area (TPSA) of 56.8 Ų, 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate has 1 hydrogen bond donor(s) and 5 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-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate?
The CAS number of 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate is 91494-79-0.
What is the molecular formula of 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate?
The molecular formula of 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate is C12H14ClNO4.
What is the molecular weight of 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate?
The molecular weight of 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate is 271.06 g/mol.
Where can I buy 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate?
You can request a quote for 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for 2-((2-Chloroethyl)amino)ethyl 1,3-benzodioxole-5-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.