RefChem:384461
TL;DR: RefChem:384461 (CAS 105319-55-9) is a chemical compound with molecular formula C22H33Cl2N7O3 and molecular weight 513.2022 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
8-(benzylamino)-7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride
Also Known As: 8-(Benzylamino)-7-(2-hydroxy-3-(4-methyl-1-piperazinyl)propyl)theophylline dihydrochloride, Theophylline, 8-(benzylamino)-7-(2-hydroxy-3-(4-methyl-1-piperazinyl)propyl)-, dihydrochloride, 8-(benzylamino)-7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione dihydrochloride, 8-(Benzylimino)-7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-3,7,8,9-tetrahydro-1H-purine-2,6-dione--hydrogen chloride (1/2)
Technical Specifications
| Molecular Formula | C22H33Cl2N7O3 |
| Molecular Weight | 513.2022 g/mol |
| XLogP | 0.4977 |
| Topological Polar Surface Area (TPSA) | 97.2 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 513.2022 Da |
| Heavy Atoms | 34 |
| Complexity | 666.0 |
| SMILES | CN1CCN(CC1)CC(CN2C3=C(N=C2NCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C)O.Cl.Cl |
| InChIKey | PIASCRYKCNEXDW-UHFFFAOYSA-N |
Chemical Property Profile of RefChem:384461
Property Insights of RefChem:384461
The XLogP value of 0.4977 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:384461. The TPSA of 97.2 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:384461. Following Lipinski's Rule of Five, RefChem:384461 has 4 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of RefChem:384461?
The CAS number of RefChem:384461 is 105319-55-9.
What is the molecular formula of RefChem:384461?
The molecular formula of RefChem:384461 is C22H33Cl2N7O3.
What is the molecular weight of RefChem:384461?
The molecular weight of RefChem:384461 is 513.2022 g/mol.
Where can I buy RefChem:384461?
You can request a quote for RefChem:384461 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:384461?
Yes, CoreyChem provides custom synthesis services for RefChem:384461 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.