4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one
TL;DR: 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one (CAS 874605-63-7) is a chemical compound with molecular formula C16H12ClNO4 and molecular weight 317.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoic acid
Also Known As: 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one, 4-((6-Chloro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)methyl)benzoic acid, 4-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoic acid, 4-[(6-Chloro-2,3-dihydro-3-oxo-4H-1,4-benzoxazin-4-yl)methyl]benzoic acid, 4-[(6-chloro-3-oxo-2H-1,4-benzoxazin-4-yl)methyl]benzoic acid
| Molecular Formula | C16H12ClNO4 |
|---|---|
| Molecular Weight | 317.05 g/mol |
| LogP | 2.9638 |
| Topological Polar Surface Area | 66.84 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 317.04547 |
| Heavy Atoms | 22 |
| Complexity | 742.3111 |
Chemical Identifiers
| CAS Number | 874605-63-7 |
|---|---|
| SMILES | C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC3=CC=C(C=C3)C(=O)O |
Product Overview
4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one (CAS 874605-63-7), with molecular formula C16H12ClNO4 and molecular weight 317.05 g/mol. IUPAC: 4-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoic acid.
Chemical Property Profile of 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one
Property Insights of 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one
The XLogP value of 2.9638 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one. The TPSA of 66.84 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one. Following Lipinski's Rule of Five, 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one 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 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one?
The CAS number of 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one is 874605-63-7.
What is the molecular formula of 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one?
The molecular formula of 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one is C16H12ClNO4.
What is the molecular weight of 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one?
The molecular weight of 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one is 317.05 g/mol.
Where can I buy 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one?
You can request a quote for 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one?
Yes, KEHONG BIO provides custom synthesis services for 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.