7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one
TL;DR: 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one (CAS 123172-53-2) is a chemical compound with molecular formula C14H17NO3 and molecular weight 247.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-butanoyl-2,4-dimethyl-1,4-benzoxazin-3-one
Also Known As: 2,4-Dimethyl-7-(1-oxobutyl)-2H-1,4-benzoxazin-3(4H)-one, 2H-1,4-Benzoxazin-3(4H)-one, 2,4-dimethyl-7-(1-oxobutyl)-, 7-butanoyl-2,4-dimethyl-1,4-benzoxazin-3-one, 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one, (+-)-2,4-Dimethyl-7-(1-oxobutyl)-2H-1,4-benzoxazin-3(4H)-one
| Molecular Formula | C14H17NO3 |
|---|---|
| Molecular Weight | 247.12 g/mol |
| LogP | 2.4131 |
| Topological Polar Surface Area | 46.61 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 247.12085 |
| Heavy Atoms | 18 |
| Complexity | 495.8125 |
Chemical Identifiers
| CAS Number | 123172-53-2 |
|---|---|
| SMILES | CCCC(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)C)C |
Product Overview
7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one (CAS 123172-53-2), with molecular formula C14H17NO3 and molecular weight 247.12 g/mol. IUPAC: 7-butanoyl-2,4-dimethyl-1,4-benzoxazin-3-one.
Chemical Property Profile of 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one
Property Insights of 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one
The XLogP value of 2.4131 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one. With a topological polar surface area (TPSA) of 46.61 Ų, 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one has 0 hydrogen bond donor(s) and 3 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 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one?
The CAS number of 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one is 123172-53-2.
What is the molecular formula of 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one?
The molecular formula of 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one is C14H17NO3.
What is the molecular weight of 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one?
The molecular weight of 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one is 247.12 g/mol.
Where can I buy 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one?
You can request a quote for 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one?
Yes, KEHONG BIO provides custom synthesis services for 7-Butyryl-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.