Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester
TL;DR: Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester (CAS 125802-50-8) is a chemical compound with molecular formula C21H18ClN5O2 and molecular weight 407.1149 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate
Also Known As: ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate, Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester, Ethyl 4-[(9-benzyl-2-chloro-9H-purin-6-yl)amino]benzoate, ETHYL 4-[(9-BENZYL-2-CHLORO-PURIN-6-YL)AMINO]BENZOATE, 4-(9-Benzyl-2-chloro-9H-purin-6-ylamino)benzoic acid ethyl ester
Technical Specifications
| Molecular Formula | C21H18ClN5O2 |
| Molecular Weight | 407.1149 g/mol |
| XLogP | 4.7 |
| Topological Polar Surface Area (TPSA) | 81.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 407.1149 Da |
| Heavy Atoms | 29 |
| Complexity | 539.0 |
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)CC4=CC=CC=C4 |
| InChIKey | KBHQTWWVUNNEJW-UHFFFAOYSA-N |
Chemical Property Profile of Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester
Property Insights of Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester
The XLogP value of 4.7 indicates that Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester. Following Lipinski's Rule of Five, Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester?
The CAS number of Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester is 125802-50-8.
What is the molecular formula of Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester?
The molecular formula of Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester is C21H18ClN5O2.
What is the molecular weight of Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester?
The molecular weight of Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester is 407.1149 g/mol.
Where can I buy Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester?
You can request a quote for Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester?
Yes, CoreyChem provides custom synthesis services for Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.