4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone
TL;DR: 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone (CAS 127686-49-1) is a chemical compound with molecular formula C12H15N3O4 and molecular weight 265.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[nitroso-(4-oxo-4-pyridin-3-ylbutyl)amino]methyl acetate
Also Known As: Acetoxymethyl-NNK, NNKOAc, Deoxocarbaqinghaosu, 4-(Acetoxymethyl)nitrosamino]-1-(3-pyridyl)-1-butanone, 4-(Acetoxymethylnitrosamino)-1-(3-pyridyl)-1-butanone
| Molecular Formula | C12H15N3O4 |
|---|---|
| Molecular Weight | 265.11 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 88.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 265.10626 |
| Heavy Atoms | 19 |
| Complexity | 322.0 |
Chemical Identifiers
| CAS Number | 127686-49-1 |
|---|---|
| SMILES | CC(=O)OCN(CCCC(=O)C1=CN=CC=C1)N=O |
| InChIKey | PGOGEOISASKDLL-UHFFFAOYSA-N |
Product Overview
4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone (CAS 127686-49-1), with molecular formula C12H15N3O4 and molecular weight 265.11 g/mol. IUPAC: [nitroso-(4-oxo-4-pyridin-3-ylbutyl)amino]methyl acetate.
Chemical Property Profile of 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone
Property Insights of 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone. The TPSA of 88.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone. Following Lipinski's Rule of Five, 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone has 0 hydrogen bond donor(s) and 7 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-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone?
The CAS number of 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone is 127686-49-1.
What is the molecular formula of 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone?
The molecular formula of 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone is C12H15N3O4.
What is the molecular weight of 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone?
The molecular weight of 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone is 265.11 g/mol.
Where can I buy 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone?
You can request a quote for 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-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-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone?
Yes, KEHONG BIO provides custom synthesis services for 4-((Acetoxymethyl)nitrosamino)-1-(3-pyridyl)-1-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.