4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid
TL;DR: 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid (CAS 431906-56-8) is a chemical compound with molecular formula C16H12N2O3S and molecular weight 312.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid
Also Known As: BAS 05607658, AB00118211-01, 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid, AQ-968/42007764, F0913-4091
| Molecular Formula | C16H12N2O3S |
|---|---|
| Molecular Weight | 312.06 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 102.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 312.05685 |
| Heavy Atoms | 22 |
| Complexity | 474.0 |
Chemical Identifiers
| CAS Number | 431906-56-8 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=C(C=C3)C(=O)O |
| InChIKey | FJVVHJQAUCPBBN-UHFFFAOYSA-N |
Product Overview
4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid (CAS 431906-56-8), with molecular formula C16H12N2O3S and molecular weight 312.06 g/mol. IUPAC: 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid.
Chemical Property Profile of 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid
Property Insights of 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid. The TPSA of 102.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid. Following Lipinski's Rule of Five, 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid has 2 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 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid?
The CAS number of 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid is 431906-56-8.
What is the molecular formula of 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid?
The molecular formula of 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid is C16H12N2O3S.
What is the molecular weight of 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid?
The molecular weight of 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid is 312.06 g/mol.
Where can I buy 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid?
You can request a quote for 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(4-Oxo-2-thioxo-1,4-dihydro-2H-quinazolin-3-ylmethyl)-benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.