3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one
TL;DR: 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one (CAS 478048-75-8) is a chemical compound with molecular formula C13H17NO4 and molecular weight 251.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,3-dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one
Also Known As: 3,3-dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one, 3,3-dimethyl-1-(4-methyl-2-nitrophenoxy)-2-butanone, 5M-337S, 3,3-dimethyl-1-(4-methyl-2-nitro-phenoxy)butan-2-one
| Molecular Formula | C13H17NO4 |
|---|---|
| Molecular Weight | 251.12 g/mol |
| LogP | 2.89722 |
| Topological Polar Surface Area | 69.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 251.11575 |
| Heavy Atoms | 18 |
| Complexity | 474.36984 |
Chemical Identifiers
| CAS Number | 478048-75-8 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)OCC(=O)C(C)(C)C)[N+](=O)[O-] |
Product Overview
3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one (CAS 478048-75-8), with molecular formula C13H17NO4 and molecular weight 251.12 g/mol. IUPAC: 3,3-dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one.
Chemical Property Profile of 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one
Property Insights of 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one
The XLogP value of 2.89722 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one. The TPSA of 69.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one. Following Lipinski's Rule of Five, 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one has 0 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 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one?
The CAS number of 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one is 478048-75-8.
What is the molecular formula of 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one?
The molecular formula of 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one is C13H17NO4.
What is the molecular weight of 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one?
The molecular weight of 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one is 251.12 g/mol.
Where can I buy 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one?
You can request a quote for 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3,3-Dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.