1,1,7-trimethylolheptane
TL;DR: 1,1,7-trimethylolheptane (CAS 126598-10-5) is a chemical compound with molecular formula C21H20N4O5S and molecular weight 440.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
Also Known As: 1,1,7-trimethylolheptane, 6-Phenyl-3-(3,4,5-trimethoxyphenyl)-7H-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazine-7-acetic acid, 7H-1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazine-7-acetic acid, 6-phenyl-3-(3,4,5-trimethoxyphenyl)-, 2-(6-Phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid, 2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
| Molecular Formula | C21H20N4O5S |
|---|---|
| Molecular Weight | 440.12 g/mol |
| LogP | 3.1723 |
| Topological Polar Surface Area | 108.06 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 440.11545 |
| Heavy Atoms | 31 |
| Complexity | 1120.9219 |
Chemical Identifiers
| CAS Number | 126598-10-5 |
|---|---|
| SMILES | COC1=CC(=CC(=C1OC)OC)C2=NN=C3N2N=C(C(S3)CC(=O)O)C4=CC=CC=C4 |
Product Overview
1,1,7-trimethylolheptane (CAS 126598-10-5), with molecular formula C21H20N4O5S and molecular weight 440.12 g/mol. IUPAC: 2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid.
Chemical Property Profile of 1,1,7-trimethylolheptane
Property Insights of 1,1,7-trimethylolheptane
The XLogP value of 3.1723 indicates that 1,1,7-trimethylolheptane is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 108.06 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,1,7-trimethylolheptane. Following Lipinski's Rule of Five, 1,1,7-trimethylolheptane has 1 hydrogen bond donor(s) and 8 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 1,1,7-trimethylolheptane?
The CAS number of 1,1,7-trimethylolheptane is 126598-10-5.
What is the molecular formula of 1,1,7-trimethylolheptane?
The molecular formula of 1,1,7-trimethylolheptane is C21H20N4O5S.
What is the molecular weight of 1,1,7-trimethylolheptane?
The molecular weight of 1,1,7-trimethylolheptane is 440.12 g/mol.
Where can I buy 1,1,7-trimethylolheptane?
You can request a quote for 1,1,7-trimethylolheptane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1,7-trimethylolheptane?
Yes, KEHONG BIO provides custom synthesis services for 1,1,7-trimethylolheptane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.