3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile
TL;DR: 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile (CAS 1811-38-7) is a chemical compound with molecular formula C10H11N5O2 and molecular weight 233.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanenitrile
Also Known As: 7-Cyanoethyltheophylline, 7-(2-Cyanoethyl)-theophylline, NIOSH/UO9076000, 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanenitrile, UPCMLD0ENAT5901388:001
| Molecular Formula | C10H11N5O2 |
|---|---|
| Molecular Weight | 233.09 g/mol |
| LogP | -0.8 |
| Topological Polar Surface Area | 82.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 233.09128 |
| Heavy Atoms | 17 |
| Complexity | 401.0 |
Chemical Identifiers
| CAS Number | 1811-38-7 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC#N |
| InChIKey | KAVJVVVIFOIZKM-UHFFFAOYSA-N |
Product Overview
3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile (CAS 1811-38-7), with molecular formula C10H11N5O2 and molecular weight 233.09 g/mol. IUPAC: 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanenitrile.
Chemical Property Profile of 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile
Property Insights of 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile
The XLogP value of -0.8 indicates that 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 82.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile. Following Lipinski's Rule of Five, 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile has 0 hydrogen bond donor(s) and 4 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 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile?
The CAS number of 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile is 1811-38-7.
What is the molecular formula of 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile?
The molecular formula of 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile is C10H11N5O2.
What is the molecular weight of 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile?
The molecular weight of 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile is 233.09 g/mol.
Where can I buy 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile?
You can request a quote for 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.