4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone
TL;DR: 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone (CAS 76014-82-9) is a chemical compound with molecular formula C10H13N3O3 and molecular weight 223.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-methyl-N-[4-(1-oxidopyridin-1-ium-3-yl)-4-oxobutyl]nitrous amide
Also Known As: NNK-N-oxide, 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone, N-Nitroso-Cotinine Impurity 3, 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone N-Oxide, 4- -1- -1-BUTANONE
| Molecular Formula | C10H13N3O3 |
|---|---|
| Molecular Weight | 223.10 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 75.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 223.09569 |
| Heavy Atoms | 16 |
| Complexity | 247.0 |
Chemical Identifiers
| CAS Number | 76014-82-9 |
|---|---|
| SMILES | CN(CCCC(=O)C1=C[N+](=CC=C1)[O-])N=O |
| InChIKey | KRRWRVSPMYAJPF-UHFFFAOYSA-N |
Product Overview
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone (CAS 76014-82-9), with molecular formula C10H13N3O3 and molecular weight 223.10 g/mol. IUPAC: N-methyl-N-[4-(1-oxidopyridin-1-ium-3-yl)-4-oxobutyl]nitrous amide.
Chemical Property Profile of 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone
Property Insights of 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone
The XLogP value of -0.2 indicates that 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 75.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone. Following Lipinski's Rule of Five, 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone has 0 hydrogen bond donor(s) and 5 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-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone?
The CAS number of 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone is 76014-82-9.
What is the molecular formula of 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone?
The molecular formula of 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone is C10H13N3O3.
What is the molecular weight of 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone?
The molecular weight of 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone is 223.10 g/mol.
Where can I buy 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone?
You can request a quote for 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone?
Yes, KEHONG BIO provides custom synthesis services for 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.