3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid
TL;DR: 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid (CAS 112808-22-7) is a chemical compound with molecular formula C16H21NO3S and molecular weight 307.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]acetic acid
Also Known As: Maybridge4_002198, 3,4-Dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid, 2-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]acetic acid, BRD-A80280426-001-01-2, BRD-A80280426-001-02-0
| Molecular Formula | C16H21NO3S |
|---|---|
| Molecular Weight | 307.12 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 81.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 307.1242 |
| Heavy Atoms | 21 |
| Complexity | 410.0 |
Chemical Identifiers
| CAS Number | 112808-22-7 |
|---|---|
| SMILES | CC(C)C1C(=S)N(C2=CC=CC(=C2O1)C(C)C)CC(=O)O |
| InChIKey | CLDJCRWXLDLJLO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid (CAS 112808-22-7), with molecular formula C16H21NO3S and molecular weight 307.12 g/mol. IUPAC: 2-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]acetic acid.
Chemical Property Profile of 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid
Property Insights of 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid
The XLogP value of 3.7 indicates that 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid. Following Lipinski's Rule of Five, 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid 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 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid?
The CAS number of 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid is 112808-22-7.
What is the molecular formula of 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid?
The molecular formula of 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid is C16H21NO3S.
What is the molecular weight of 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid?
The molecular weight of 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid is 307.12 g/mol.
Where can I buy 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid?
You can request a quote for 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid?
Yes, KEHONG BIO provides custom synthesis services for 3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.