Isopropyl caffeate
TL;DR: Isopropyl caffeate (CAS 332022-19-2) is a chemical compound with molecular formula C12H14O4 and molecular weight 222.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Also Known As: isopropyl caffeate, E-Caffeicacidisoprpylester, Caffeic acid isopropylester, E-CAFFEIC ACID ISOPRPYL ESTER, Isopropyl 3-(3,4-Dihydroxyphenyl)Acrylate
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 2.0626 |
| Topological Polar Surface Area | 66.76 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 222.0892 |
| Heavy Atoms | 16 |
| Complexity | 407.47983 |
Chemical Identifiers
| CAS Number | 332022-19-2 |
|---|---|
| SMILES | CC(C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O |
Product Overview
Isopropyl caffeate (CAS 332022-19-2), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: propan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
Chemical Property Profile of Isopropyl caffeate
Property Insights of Isopropyl caffeate
The XLogP value of 2.0626 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl caffeate. The TPSA of 66.76 Ų falls within the moderate polarity range, balancing permeability and solubility for Isopropyl caffeate. Following Lipinski's Rule of Five, Isopropyl caffeate has 2 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 Isopropyl caffeate?
The CAS number of Isopropyl caffeate is 332022-19-2.
What is the molecular formula of Isopropyl caffeate?
The molecular formula of Isopropyl caffeate is C12H14O4.
What is the molecular weight of Isopropyl caffeate?
The molecular weight of Isopropyl caffeate is 222.09 g/mol.
Where can I buy Isopropyl caffeate?
You can request a quote for Isopropyl caffeate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl caffeate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl caffeate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.