1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
TL;DR: 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one (CAS 413594-23-7) is a chemical compound with molecular formula C14H20N2O2 and molecular weight 248.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-butanoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
Also Known As: BAS 00702063, BIM-0014324.P001, 1-butanoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one, 1-Butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-indazol-4-one, 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
| Molecular Formula | C14H20N2O2 |
|---|---|
| Molecular Weight | 248.15 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 52.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 248.15248 |
| Heavy Atoms | 18 |
| Complexity | 365.0 |
Chemical Identifiers
| CAS Number | 413594-23-7 |
|---|---|
| SMILES | CCCC(=O)N1C2=C(C(=N1)C)C(=O)CC(C2)(C)C |
| InChIKey | JAEYHNZBXSSHOY-UHFFFAOYSA-N |
Product Overview
1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one (CAS 413594-23-7), with molecular formula C14H20N2O2 and molecular weight 248.15 g/mol. IUPAC: 1-butanoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
Chemical Property Profile of 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
Property Insights of 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one. With a topological polar surface area (TPSA) of 52.0 Ų, 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-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 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one?
The CAS number of 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one is 413594-23-7.
What is the molecular formula of 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one?
The molecular formula of 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one is C14H20N2O2.
What is the molecular weight of 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one?
The molecular weight of 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one is 248.15 g/mol.
Where can I buy 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one?
You can request a quote for 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one?
Yes, KEHONG BIO provides custom synthesis services for 1-butyryl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.