Theophylline-betaine
TL;DR: Theophylline-betaine (CAS 17140-27-1) is a chemical compound with molecular formula C12H19N5O4 and molecular weight 297.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-7H-purine-2,6-dione;2-(trimethylazaniumyl)acetate
Also Known As: THEOPHYLLINE-BETAINE, Betaine, compd. with theophylline (1:1), 1,3-dimethyl-7H-purine-2,6-dione; 2-(trimethylazaniumyl)acetate, Methanaminium, 1-carboxy-N,N,N-trimethyl-, salt with 3,9-Dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1), (Trimethylazaniumyl)acetate--1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1/1)
| Molecular Formula | C12H19N5O4 |
|---|---|
| Molecular Weight | 297.14 g/mol |
| LogP | -2.6 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 297.1437 |
| Heavy Atoms | 21 |
| Complexity | 355.0 |
Chemical Identifiers
| CAS Number | 17140-27-1 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CC(=O)[O-] |
| InChIKey | SPMFUMHTOFNWHX-UHFFFAOYSA-N |
Product Overview
Theophylline-betaine (CAS 17140-27-1), with molecular formula C12H19N5O4 and molecular weight 297.14 g/mol. IUPAC: 1,3-dimethyl-7H-purine-2,6-dione;2-(trimethylazaniumyl)acetate.
Chemical Property Profile of Theophylline-betaine
Property Insights of Theophylline-betaine
The XLogP value of -2.6 indicates that Theophylline-betaine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline-betaine. Following Lipinski's Rule of Five, Theophylline-betaine has 1 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 Theophylline-betaine?
The CAS number of Theophylline-betaine is 17140-27-1.
What is the molecular formula of Theophylline-betaine?
The molecular formula of Theophylline-betaine is C12H19N5O4.
What is the molecular weight of Theophylline-betaine?
The molecular weight of Theophylline-betaine is 297.14 g/mol.
Where can I buy Theophylline-betaine?
You can request a quote for Theophylline-betaine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline-betaine?
Yes, KEHONG BIO provides custom synthesis services for Theophylline-betaine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.