3-Chlorobut-3-enoic acid
TL;DR: 3-Chlorobut-3-enoic acid (CAS 21031-44-7) is a chemical compound with molecular formula C4H5ClO2 and molecular weight 120.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chlorobut-3-enoic acid
Also Known As: cis-3-Chlorocrotonic acid, 3-chloro-but-3-enoic acid, 3-chlorobut-3-enoic acid
| Molecular Formula | C4H5ClO2 |
|---|---|
| Molecular Weight | 120.00 g/mol |
| LogP | 1.2136 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 119.99781 |
| Heavy Atoms | 7 |
| Complexity | 85.862915 |
Chemical Identifiers
| CAS Number | 21031-44-7 |
|---|---|
| SMILES | C=C(CC(=O)O)Cl |
Product Overview
3-Chlorobut-3-enoic acid (CAS 21031-44-7), with molecular formula C4H5ClO2 and molecular weight 120.00 g/mol. IUPAC: 3-chlorobut-3-enoic acid.
Chemical Property Profile of 3-Chlorobut-3-enoic acid
Property Insights of 3-Chlorobut-3-enoic acid
The XLogP value of 1.2136 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chlorobut-3-enoic acid. With a topological polar surface area (TPSA) of 37.3 Ų, 3-Chlorobut-3-enoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chlorobut-3-enoic acid has 1 hydrogen bond donor(s) and 1 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 3-Chlorobut-3-enoic acid?
The CAS number of 3-Chlorobut-3-enoic acid is 21031-44-7.
What is the molecular formula of 3-Chlorobut-3-enoic acid?
The molecular formula of 3-Chlorobut-3-enoic acid is C4H5ClO2.
What is the molecular weight of 3-Chlorobut-3-enoic acid?
The molecular weight of 3-Chlorobut-3-enoic acid is 120.00 g/mol.
Where can I buy 3-Chlorobut-3-enoic acid?
You can request a quote for 3-Chlorobut-3-enoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chlorobut-3-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Chlorobut-3-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.