methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate
TL;DR: methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate (CAS 17547-89-6) is a chemical compound with molecular formula C12H13NO3S and molecular weight 251.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate
Also Known As: ChemDiv3_013620, methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate, methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate, IDI1_029770, AI-204/31682043
| Molecular Formula | C12H13NO3S |
|---|---|
| Molecular Weight | 251.06 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 80.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 251.06161 |
| Heavy Atoms | 17 |
| Complexity | 321.0 |
Chemical Identifiers
| CAS Number | 17547-89-6 |
|---|---|
| SMILES | CC(C1C(=O)NC2=CC=CC=C2S1)C(=O)OC |
| InChIKey | MUMHZPJCLHFCOF-UHFFFAOYSA-N |
Product Overview
methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate (CAS 17547-89-6), with molecular formula C12H13NO3S and molecular weight 251.06 g/mol. IUPAC: methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate.
Chemical Property Profile of methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate
Property Insights of methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate. The TPSA of 80.7 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate. Following Lipinski's Rule of Five, methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate has 1 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 methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate?
The CAS number of methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate is 17547-89-6.
What is the molecular formula of methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate?
The molecular formula of methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate is C12H13NO3S.
What is the molecular weight of methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate?
The molecular weight of methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate is 251.06 g/mol.
Where can I buy methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate?
You can request a quote for methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.