1,4-Naphthaquinone-2,3-oxide
TL;DR: 1,4-Naphthaquinone-2,3-oxide (CAS 5824-47-5) is a chemical compound with molecular formula C27H21BrN4O3S and molecular weight 560.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Also Known As: 1,4-Naphthaquinone-2,3-oxide, 6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one, (5S,10S,13S,17S)-2-Chloro-17-hydroxy-1,10,13-trimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one, 6-{[4-(Benzyloxy)-3-bromo-5-methoxyphenyl]methylidene}-5-imino-2-(4-methylphenyl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
| Molecular Formula | C27H21BrN4O3S |
|---|---|
| Molecular Weight | 560.05 g/mol |
| LogP | 6.01259 |
| Topological Polar Surface Area | 87.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 560.05176 |
| Heavy Atoms | 36 |
| Complexity | 1449.8455 |
Chemical Identifiers
| CAS Number | 5824-47-5 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C2=NN3C(=N)C(=CC4=CC(=C(C(=C4)Br)OCC5=CC=CC=C5)OC)C(=O)N=C3S2 |
Product Overview
1,4-Naphthaquinone-2,3-oxide (CAS 5824-47-5), with molecular formula C27H21BrN4O3S and molecular weight 560.05 g/mol. IUPAC: 6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
Chemical Property Profile of 1,4-Naphthaquinone-2,3-oxide
Property Insights of 1,4-Naphthaquinone-2,3-oxide
The XLogP value of 6.01259 indicates that 1,4-Naphthaquinone-2,3-oxide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.34 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,4-Naphthaquinone-2,3-oxide. Following Lipinski's Rule of Five, 1,4-Naphthaquinone-2,3-oxide has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1,4-Naphthaquinone-2,3-oxide?
The CAS number of 1,4-Naphthaquinone-2,3-oxide is 5824-47-5.
What is the molecular formula of 1,4-Naphthaquinone-2,3-oxide?
The molecular formula of 1,4-Naphthaquinone-2,3-oxide is C27H21BrN4O3S.
What is the molecular weight of 1,4-Naphthaquinone-2,3-oxide?
The molecular weight of 1,4-Naphthaquinone-2,3-oxide is 560.05 g/mol.
Where can I buy 1,4-Naphthaquinone-2,3-oxide?
You can request a quote for 1,4-Naphthaquinone-2,3-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-Naphthaquinone-2,3-oxide?
Yes, KEHONG BIO provides custom synthesis services for 1,4-Naphthaquinone-2,3-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.