咖啡酸
TL;DR: 咖啡酸 (CAS 331-39-5) is a chemical compound with molecular formula C9H8O4 and molecular weight 180.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
咖啡酸
3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Also Known As: caffeic acid, 3,4-Dihydroxycinnamic acid, trans-caffeic acid, Caffeicacid, Caffeoyl alcohol
| Molecular Formula | C9H8O4 |
|---|---|
| Molecular Weight | 180.04 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 77.8 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 180.04225 |
| Heavy Atoms | 13 |
| Complexity | 212.0 |
Chemical Identifiers
| CAS Number | 331-39-5 |
|---|---|
| SMILES | C1=CC(=C(C=C1C=CC(=O)O)O)O |
| InChIKey | QAIPRVGONGVQAS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
咖啡酸 (CAS 331-39-5), with molecular formula C9H8O4 and molecular weight 180.04 g/mol. IUPAC: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid.
Chemical Property Profile of 咖啡酸
Property Insights of 咖啡酸
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 咖啡酸. The TPSA of 77.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 咖啡酸. Following Lipinski's Rule of Five, 咖啡酸 has 3 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 咖啡酸?
The CAS number of 咖啡酸 is 331-39-5.
What is the molecular formula of 咖啡酸?
The molecular formula of 咖啡酸 is C9H8O4.
What is the molecular weight of 咖啡酸?
The molecular weight of 咖啡酸 is 180.04 g/mol.
Where can I buy 咖啡酸?
You can request a quote for 咖啡酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 咖啡酸?
Yes, KEHONG BIO provides custom synthesis services for 咖啡酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.