Theobromine, 8-((2-aminoethyl)thio)-
TL;DR: Theobromine, 8-((2-aminoethyl)thio)- (CAS 115050-23-2) is a chemical compound with molecular formula C9H13N5O2S and molecular weight 255.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(2-aminoethylsulfanyl)-3,7-dimethylpurine-2,6-dione
Also Known As: 8-((2-Aminoethyl)thio)theobromine, Theobromine, 8-((2-aminoethyl)thio)-, 4-26-00-02733 (Beilstein Handbook Reference), 8-(2-aminoethylsulfanyl)-3,7-dimethylpurine-2,6-dione, 6-Amino-1,4-dihydro-1-methyl-2-methylthio-4-oxo-pyrimidin
| Molecular Formula | C9H13N5O2S |
|---|---|
| Molecular Weight | 255.08 g/mol |
| LogP | -0.9889 |
| Topological Polar Surface Area | 98.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 255.079 |
| Heavy Atoms | 17 |
| Complexity | 668.30164 |
Chemical Identifiers
| CAS Number | 115050-23-2 |
|---|---|
| SMILES | CN1C2=C(N=C1SCCN)N(C(=O)NC2=O)C |
Product Overview
Theobromine, 8-((2-aminoethyl)thio)- (CAS 115050-23-2), with molecular formula C9H13N5O2S and molecular weight 255.08 g/mol. IUPAC: 8-(2-aminoethylsulfanyl)-3,7-dimethylpurine-2,6-dione.
Chemical Property Profile of Theobromine, 8-((2-aminoethyl)thio)-
Property Insights of Theobromine, 8-((2-aminoethyl)thio)-
The XLogP value of -0.9889 indicates that Theobromine, 8-((2-aminoethyl)thio)- is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 98.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Theobromine, 8-((2-aminoethyl)thio)-. Following Lipinski's Rule of Five, Theobromine, 8-((2-aminoethyl)thio)- 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 Theobromine, 8-((2-aminoethyl)thio)-?
The CAS number of Theobromine, 8-((2-aminoethyl)thio)- is 115050-23-2.
What is the molecular formula of Theobromine, 8-((2-aminoethyl)thio)-?
The molecular formula of Theobromine, 8-((2-aminoethyl)thio)- is C9H13N5O2S.
What is the molecular weight of Theobromine, 8-((2-aminoethyl)thio)-?
The molecular weight of Theobromine, 8-((2-aminoethyl)thio)- is 255.08 g/mol.
Where can I buy Theobromine, 8-((2-aminoethyl)thio)-?
You can request a quote for Theobromine, 8-((2-aminoethyl)thio)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theobromine, 8-((2-aminoethyl)thio)-?
Yes, KEHONG BIO provides custom synthesis services for Theobromine, 8-((2-aminoethyl)thio)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.