4-甲基亚硝胺基-1-3-吡啶基-1-丁酮
TL;DR: 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮 (CAS 64091-91-4) is a chemical compound with molecular formula C10H13N3O2 and molecular weight 207.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-甲基亚硝胺基-1-3-吡啶基-1-丁酮
N-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide
Also Known As: NNK (carcinogen), 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone, NNK cpd, 4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE, nitrosamine ketone
| Molecular Formula | C10H13N3O2 |
|---|---|
| Molecular Weight | 207.10 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 62.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 207.10077 |
| Heavy Atoms | 15 |
| Complexity | 221.0 |
| Melting Point | 151 to 67.2 °C |
| Density | less than 1 |
| Solubility | 10 to 50 mg/mL at 65.3 °F (NTP, 1992) |
Chemical Identifiers
| CAS Number | 64091-91-4 |
|---|---|
| SMILES | CN(CCCC(=O)C1=CN=CC=C1)N=O |
| InChIKey | FLAQQSHRLBFIEZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-甲基亚硝胺基-1-3-吡啶基-1-丁酮 (CAS 64091-91-4), with molecular formula C10H13N3O2 and molecular weight 207.10 g/mol. IUPAC: N-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide.
Chemical Property Profile of 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮
Property Insights of 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮. The TPSA of 62.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮. Following Lipinski's Rule of Five, 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮 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-甲基亚硝胺基-1-3-吡啶基-1-丁酮?
The CAS number of 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮 is 64091-91-4.
What is the molecular formula of 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮?
The molecular formula of 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮 is C10H13N3O2.
What is the molecular weight of 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮?
The molecular weight of 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮 is 207.10 g/mol.
Where can I buy 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮?
You can request a quote for 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮?
Yes, KEHONG BIO provides custom synthesis services for 4-甲基亚硝胺基-1-3-吡啶基-1-丁酮 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.