D114-0052
TL;DR: D114-0052 (CAS 847847-06-7) is a chemical compound with molecular formula C17H21ClN6O3 and molecular weight 392.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
Also Known As: D114-0052, 8-(2-aminoethylamino)-7-[(2-chloro-5-methoxy-phenyl)methyl]-1,3-dimethyl-purine-2,6-dione, 8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione, 8-((2-aminoethyl)amino)-7-(2-chloro-5-methoxybenzyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, 8-[(2-aminoethyl)amino]-7-(2-chloro-5-methoxybenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
| Molecular Formula | C17H21ClN6O3 |
|---|---|
| Molecular Weight | 392.14 g/mol |
| LogP | 0.5146 |
| Topological Polar Surface Area | 109.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 392.13635 |
| Heavy Atoms | 27 |
| Complexity | 1114.5249 |
Chemical Identifiers
| CAS Number | 847847-06-7 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCN)CC3=C(C=CC(=C3)OC)Cl |
Product Overview
D114-0052 (CAS 847847-06-7), with molecular formula C17H21ClN6O3 and molecular weight 392.14 g/mol. IUPAC: 8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of D114-0052
Property Insights of D114-0052
The XLogP value of 0.5146 suggests moderate lipophilicity, balancing water solubility and membrane permeability for D114-0052. The TPSA of 109.1 Ų falls within the moderate polarity range, balancing permeability and solubility for D114-0052. Following Lipinski's Rule of Five, D114-0052 has 2 hydrogen bond donor(s) and 6 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 D114-0052?
The CAS number of D114-0052 is 847847-06-7.
What is the molecular formula of D114-0052?
The molecular formula of D114-0052 is C17H21ClN6O3.
What is the molecular weight of D114-0052?
The molecular weight of D114-0052 is 392.14 g/mol.
Where can I buy D114-0052?
You can request a quote for D114-0052 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for D114-0052?
Yes, KEHONG BIO provides custom synthesis services for D114-0052 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.