Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate
TL;DR: Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate (CAS 69099-62-3) is a chemical compound with molecular formula C12H9NO3S and molecular weight 247.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxylate
Also Known As: Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate, Methyl 4H-thiochromeno[3,4-d]isoxazole-3-carboxylate, methyl 4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxylate, 4H-(1)BENZOTHIOPYRANO(3,4-D)ISOXAZOLE-3-CARBOXYLIC ACID, METHYL ESTER, Methyl 4H-[1]benzothiopyrano[3,4-d][1,2]oxazole-3-carboxylate
| Molecular Formula | C12H9NO3S |
|---|---|
| Molecular Weight | 247.03 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 77.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 247.03032 |
| Heavy Atoms | 17 |
| Complexity | 312.0 |
Chemical Identifiers
| CAS Number | 69099-62-3 |
|---|---|
| SMILES | COC(=O)C1=NOC2=C1CSC3=CC=CC=C32 |
| InChIKey | JJCCOUNMGNWGQQ-UHFFFAOYSA-N |
Product Overview
Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate (CAS 69099-62-3), with molecular formula C12H9NO3S and molecular weight 247.03 g/mol. IUPAC: methyl 4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxylate.
Chemical Property Profile of Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate
Property Insights of Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate. The TPSA of 77.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate. Following Lipinski's Rule of Five, Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate has 0 hydrogen bond donor(s) and 5 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 Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate?
The CAS number of Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate is 69099-62-3.
What is the molecular formula of Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate?
The molecular formula of Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate is C12H9NO3S.
What is the molecular weight of Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate?
The molecular weight of Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate is 247.03 g/mol.
Where can I buy Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate?
You can request a quote for Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4H-thiochromeno(3,4-d)isoxazole-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.