Butyl 1-oxoisochroman-3-carboxylate
TL;DR: Butyl 1-oxoisochroman-3-carboxylate (CAS 499209-44-8) is a chemical compound with molecular formula C14H16O4 and molecular weight 248.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate
Also Known As: Butyl 1-oxoisochroman-3-carboxylate, butyl 1-oxoisochromane-3-carboxylate, Butyl1-oxoisochroman-3-carboxylate, butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate, butyl 1-oxo-3,4-dihydro-1H-isochromene-3-carboxylate
| Molecular Formula | C14H16O4 |
|---|---|
| Molecular Weight | 248.10 g/mol |
| LogP | 2.1114 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 248.10486 |
| Heavy Atoms | 18 |
| Complexity | 452.86215 |
Chemical Identifiers
| CAS Number | 499209-44-8 |
|---|---|
| SMILES | CCCCOC(=O)C1CC2=CC=CC=C2C(=O)O1 |
Product Overview
Butyl 1-oxoisochroman-3-carboxylate (CAS 499209-44-8), with molecular formula C14H16O4 and molecular weight 248.10 g/mol. IUPAC: butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate.
Chemical Property Profile of Butyl 1-oxoisochroman-3-carboxylate
Property Insights of Butyl 1-oxoisochroman-3-carboxylate
The XLogP value of 2.1114 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyl 1-oxoisochroman-3-carboxylate. With a topological polar surface area (TPSA) of 52.6 Ų, Butyl 1-oxoisochroman-3-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl 1-oxoisochroman-3-carboxylate has 0 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 Butyl 1-oxoisochroman-3-carboxylate?
The CAS number of Butyl 1-oxoisochroman-3-carboxylate is 499209-44-8.
What is the molecular formula of Butyl 1-oxoisochroman-3-carboxylate?
The molecular formula of Butyl 1-oxoisochroman-3-carboxylate is C14H16O4.
What is the molecular weight of Butyl 1-oxoisochroman-3-carboxylate?
The molecular weight of Butyl 1-oxoisochroman-3-carboxylate is 248.10 g/mol.
Where can I buy Butyl 1-oxoisochroman-3-carboxylate?
You can request a quote for Butyl 1-oxoisochroman-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl 1-oxoisochroman-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Butyl 1-oxoisochroman-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.