Coumarin, 3-butyl-
TL;DR: Coumarin, 3-butyl- (CAS 66898-41-7) is a chemical compound with molecular formula C13H14O2 and molecular weight 202.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-butylchromen-2-one
Also Known As: 3-Butylcoumarin, butyl coumarin, COUMARIN, 3-BUTYL-, 3-Butyl-2H-chromen-2-one, 3-n-Butyrylcoumarin
| Molecular Formula | C13H14O2 |
|---|---|
| Molecular Weight | 202.10 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 202.09938 |
| Heavy Atoms | 15 |
| Complexity | 268.0 |
Chemical Identifiers
| CAS Number | 66898-41-7 |
|---|---|
| SMILES | CCCCC1=CC2=CC=CC=C2OC1=O |
| InChIKey | ILNZTQHAUGSLGG-UHFFFAOYSA-N |
Product Overview
Coumarin, 3-butyl- (CAS 66898-41-7), with molecular formula C13H14O2 and molecular weight 202.10 g/mol. IUPAC: 3-butylchromen-2-one.
Chemical Property Profile of Coumarin, 3-butyl-
Property Insights of Coumarin, 3-butyl-
The XLogP value of 3.8 indicates that Coumarin, 3-butyl- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Coumarin, 3-butyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Coumarin, 3-butyl- has 0 hydrogen bond donor(s) and 2 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 Coumarin, 3-butyl-?
The CAS number of Coumarin, 3-butyl- is 66898-41-7.
What is the molecular formula of Coumarin, 3-butyl-?
The molecular formula of Coumarin, 3-butyl- is C13H14O2.
What is the molecular weight of Coumarin, 3-butyl-?
The molecular weight of Coumarin, 3-butyl- is 202.10 g/mol.
Where can I buy Coumarin, 3-butyl-?
You can request a quote for Coumarin, 3-butyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Coumarin, 3-butyl-?
Yes, KEHONG BIO provides custom synthesis services for Coumarin, 3-butyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.