3-Isonitroso-2,4-pentanedione
TL;DR: 3-Isonitroso-2,4-pentanedione (CAS 29917-12-2) is a chemical compound with molecular formula C5H7NO3 and molecular weight 129.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-hydroxy-3-nitrosopent-3-en-2-one
Also Known As: 3-Isonitroso-2,4-pentanedione, Pentane-2,3,4-trione 3-oxime, acetylhydroxyiminoacetone, 2,3,4-Pentanetrione, 3-oxime, 4-(Phenylthio)benzaldehyde
| Molecular Formula | C5H7NO3 |
|---|---|
| Molecular Weight | 129.04 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 66.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 129.04259 |
| Heavy Atoms | 9 |
| Complexity | 171.0 |
Chemical Identifiers
| CAS Number | 29917-12-2 |
|---|---|
| SMILES | CC(=C(C(=O)C)N=O)O |
| InChIKey | BMFNDMNRYPFUPF-UHFFFAOYSA-N |
Product Overview
3-Isonitroso-2,4-pentanedione (CAS 29917-12-2), with molecular formula C5H7NO3 and molecular weight 129.04 g/mol. IUPAC: 4-hydroxy-3-nitrosopent-3-en-2-one.
Chemical Property Profile of 3-Isonitroso-2,4-pentanedione
Property Insights of 3-Isonitroso-2,4-pentanedione
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Isonitroso-2,4-pentanedione. The TPSA of 66.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Isonitroso-2,4-pentanedione. Following Lipinski's Rule of Five, 3-Isonitroso-2,4-pentanedione 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-Isonitroso-2,4-pentanedione?
The CAS number of 3-Isonitroso-2,4-pentanedione is 29917-12-2.
What is the molecular formula of 3-Isonitroso-2,4-pentanedione?
The molecular formula of 3-Isonitroso-2,4-pentanedione is C5H7NO3.
What is the molecular weight of 3-Isonitroso-2,4-pentanedione?
The molecular weight of 3-Isonitroso-2,4-pentanedione is 129.04 g/mol.
Where can I buy 3-Isonitroso-2,4-pentanedione?
You can request a quote for 3-Isonitroso-2,4-pentanedione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Isonitroso-2,4-pentanedione?
Yes, KEHONG BIO provides custom synthesis services for 3-Isonitroso-2,4-pentanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.