1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one
TL;DR: 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one (CAS 55889-34-4) is a chemical compound with molecular formula C12H15N3O and molecular weight 217.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(benzotriazol-1-yl)-3,3-dimethylbutan-1-one
Also Known As: 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one, 1-(3,3-dimethylbutanoyl)-1H-benzotriazole, 1-(benzotriazol-1-yl)-3,3-dimethylbutan-1-one, J2.607.992F, 1-benzotriazol-1-yl-3,3-dimethyl-butan-1-one
| Molecular Formula | C12H15N3O |
|---|---|
| Molecular Weight | 217.12 g/mol |
| LogP | 2.5077 |
| Topological Polar Surface Area | 47.78 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 217.1215 |
| Heavy Atoms | 16 |
| Complexity | 522.2886 |
Chemical Identifiers
| CAS Number | 55889-34-4 |
|---|---|
| SMILES | CC(C)(C)CC(=O)N1C2=CC=CC=C2N=N1 |
Product Overview
1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one (CAS 55889-34-4), with molecular formula C12H15N3O and molecular weight 217.12 g/mol. IUPAC: 1-(benzotriazol-1-yl)-3,3-dimethylbutan-1-one.
Chemical Property Profile of 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one
Property Insights of 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one
The XLogP value of 2.5077 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one. With a topological polar surface area (TPSA) of 47.78 Ų, 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-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-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one?
The CAS number of 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one is 55889-34-4.
What is the molecular formula of 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one?
The molecular formula of 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one is C12H15N3O.
What is the molecular weight of 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one?
The molecular weight of 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one is 217.12 g/mol.
Where can I buy 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one?
You can request a quote for 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one?
Yes, KEHONG BIO provides custom synthesis services for 1-(1H-1,2,3-Benzotriazol-1-yl)-3,3-dimethylbutan-1-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.