betaine
TL;DR: betaine (CAS 68139-30-0) is a chemical compound with molecular formula C20H42N2O5S and molecular weight 422.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
Also Known As: betaine, Softazoline LSB, Softazoline LSB-R, RALUFON CAS-OH, Cocamidopropyl hydroxysultaine
| Molecular Formula | C20H42N2O5S |
|---|---|
| Molecular Weight | 422.28 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 115.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 17 |
| Exact Mass | 422.28143 |
| Heavy Atoms | 28 |
| Complexity | 490.0 |
Chemical Identifiers
| CAS Number | 68139-30-0 |
|---|---|
| SMILES | CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)[O-])O |
| InChIKey | IXOCGRPBILEGOX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
betaine (CAS 68139-30-0), with molecular formula C20H42N2O5S and molecular weight 422.28 g/mol. IUPAC: 3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate.
Chemical Property Profile of betaine
Property Insights of betaine
The XLogP value of 3.3 indicates that betaine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.0 Ų falls within the moderate polarity range, balancing permeability and solubility for betaine. Following Lipinski's Rule of Five, betaine has 2 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 betaine?
The CAS number of betaine is 68139-30-0.
What is the molecular formula of betaine?
The molecular formula of betaine is C20H42N2O5S.
What is the molecular weight of betaine?
The molecular weight of betaine is 422.28 g/mol.
Where can I buy betaine?
You can request a quote for betaine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for betaine?
Yes, KEHONG BIO provides custom synthesis services for betaine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.