3-Isothiocyanato-7-methoxy-4-methylchromen-2-one
TL;DR: 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one (CAS 501080-02-0) 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.
3-isothiocyanato-7-methoxy-4-methylchromen-2-one
Also Known As: J2.820.178H, 3-isothiocyanato-7-methoxy-4-methyl-benzopyran-2-one, 3-isothiocyanato-7-methoxy-4-methylchromen-2-one, 3-isothiocyanato-7-methoxy-4-methyl-2H-chromen-2-one, 3-Isothiocyanato-4-methyl-7-methoxy-2H-1-benzopyran-2-one
| Molecular Formula | C12H9NO3S |
|---|---|
| Molecular Weight | 247.03 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 80.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 247.03032 |
| Heavy Atoms | 17 |
| Complexity | 412.0 |
Chemical Identifiers
| CAS Number | 501080-02-0 |
|---|---|
| SMILES | CC1=C(C(=O)OC2=C1C=CC(=C2)OC)N=C=S |
| InChIKey | FMKKWIANVLCUMH-UHFFFAOYSA-N |
Product Overview
3-Isothiocyanato-7-methoxy-4-methylchromen-2-one (CAS 501080-02-0), with molecular formula C12H9NO3S and molecular weight 247.03 g/mol. IUPAC: 3-isothiocyanato-7-methoxy-4-methylchromen-2-one.
Chemical Property Profile of 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one
Property Insights of 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one
The XLogP value of 3.4 indicates that 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one. Following Lipinski's Rule of Five, 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one 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 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one?
The CAS number of 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one is 501080-02-0.
What is the molecular formula of 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one?
The molecular formula of 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one is C12H9NO3S.
What is the molecular weight of 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one?
The molecular weight of 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one is 247.03 g/mol.
Where can I buy 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one?
You can request a quote for 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3-Isothiocyanato-7-methoxy-4-methylchromen-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.