3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester
TL;DR: 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester (CAS 27979-45-9) is a chemical compound with molecular formula C12H12O4 and molecular weight 220.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
Also Known As: ChemDiv2_002107, methyl 3-methyl-1-oxoisochromane-3-carboxylate, J2.764.365E, methyl 3-methyl-1-oxoisochroman-3-carboxylate, 3-methyl-1-oxo-isochroman-3-carboxylic acid methyl ester
| Molecular Formula | C12H12O4 |
|---|---|
| Molecular Weight | 220.07 g/mol |
| LogP | 1.3312 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 220.07356 |
| Heavy Atoms | 16 |
| Complexity | 452.0869 |
Chemical Identifiers
| CAS Number | 27979-45-9 |
|---|---|
| SMILES | CC1(CC2=CC=CC=C2C(=O)O1)C(=O)OC |
Product Overview
3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester (CAS 27979-45-9), with molecular formula C12H12O4 and molecular weight 220.07 g/mol. IUPAC: methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate.
Chemical Property Profile of 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester
Property Insights of 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester
The XLogP value of 1.3312 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester. With a topological polar surface area (TPSA) of 52.6 Ų, 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester 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 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester?
The CAS number of 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester is 27979-45-9.
What is the molecular formula of 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester?
The molecular formula of 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester is C12H12O4.
What is the molecular weight of 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester?
The molecular weight of 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester is 220.07 g/mol.
Where can I buy 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester?
You can request a quote for 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.