Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester
TL;DR: Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester (CAS 77585-89-8) is a chemical compound with molecular formula C12H17N3O2 and molecular weight 235.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-(dimethylaminodiazenyl)-4-methylbenzoate
Also Known As: Ethyl 3-(3,3-dimethyltriazeno)-P-toluate, ethyl 3-(dimethylaminodiazenyl)-4-methylbenzoate, Ethyl 3-(3,3-dimethyl-1-triazenyl)-4-methylbenzoate, NCI60_017929, P-Toluic acid, 3-(3,3-dimethyltriazeno)-, ethyl ester
| Molecular Formula | C12H17N3O2 |
|---|---|
| Molecular Weight | 235.13 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 54.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 235.13208 |
| Heavy Atoms | 17 |
| Complexity | 279.0 |
Chemical Identifiers
| CAS Number | 77585-89-8 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=C(C=C1)C)N=NN(C)C |
| InChIKey | KBMHHFCMMQOGQK-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester (CAS 77585-89-8), with molecular formula C12H17N3O2 and molecular weight 235.13 g/mol. IUPAC: ethyl 3-(dimethylaminodiazenyl)-4-methylbenzoate.
Chemical Property Profile of Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester
Property Insights of Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester
The XLogP value of 3.2 indicates that Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.3 Ų, Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester 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 Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester?
The CAS number of Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester is 77585-89-8.
What is the molecular formula of Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester?
The molecular formula of Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester is C12H17N3O2.
What is the molecular weight of Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester?
The molecular weight of Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester is 235.13 g/mol.
Where can I buy Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester?
You can request a quote for Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.