RefChem:504688
TL;DR: RefChem:504688 (CAS 80866-96-2) is a chemical compound with molecular formula C11H9NO3S and molecular weight 235.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylic acid
Also Known As: 1-Oxo-2,3-dihydro-1H-benzo[d]pyrrolo[2,1-b]-thiazole-3a-carboxylic acid, 2,6-Dichloro-4-(methylsulfonyl)aniline, BAS 12541867, 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a(1H)-carboxylic acid, 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylic acid
| Molecular Formula | C11H9NO3S |
|---|---|
| Molecular Weight | 235.03 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 57.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 235.03032 |
| Heavy Atoms | 16 |
| Complexity | 501.75797 |
Chemical Identifiers
| CAS Number | 80866-96-2 |
|---|---|
| SMILES | C1CC2(N(C1=O)C3=CC=CC=C3S2)C(=O)O |
Product Overview
RefChem:504688 (CAS 80866-96-2), with molecular formula C11H9NO3S and molecular weight 235.03 g/mol. IUPAC: 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylic acid.
Chemical Property Profile of RefChem:504688
Property Insights of RefChem:504688
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:504688. With a topological polar surface area (TPSA) of 57.61 Ų, RefChem:504688 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:504688 has 1 hydrogen bond donor(s) and 3 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 RefChem:504688?
The CAS number of RefChem:504688 is 80866-96-2.
What is the molecular formula of RefChem:504688?
The molecular formula of RefChem:504688 is C11H9NO3S.
What is the molecular weight of RefChem:504688?
The molecular weight of RefChem:504688 is 235.03 g/mol.
Where can I buy RefChem:504688?
You can request a quote for RefChem:504688 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:504688?
Yes, KEHONG BIO provides custom synthesis services for RefChem:504688 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.