4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid
TL;DR: 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid (CAS 28951-81-7) is a chemical compound with molecular formula C13H13N7O2 and molecular weight 299.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid
Also Known As: NCIStruc1_000926, NCIStruc2_000815, NCI60_000637, 4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid, 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid
| Molecular Formula | C13H13N7O2 |
|---|---|
| Molecular Weight | 299.11 g/mol |
| LogP | 0.8276 |
| Topological Polar Surface Area | 155.83 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 299.11307 |
| Heavy Atoms | 22 |
| Complexity | 841.46594 |
Chemical Identifiers
| CAS Number | 28951-81-7 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)O)NCC2=NC3=NC(=NC(=C3N2)N)N |
Product Overview
4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid (CAS 28951-81-7), with molecular formula C13H13N7O2 and molecular weight 299.11 g/mol. IUPAC: 4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid.
Chemical Property Profile of 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid
Property Insights of 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid
The XLogP value of 0.8276 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid. The TPSA of 155.83 Ų indicates high polarity, suggesting 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid has 5 hydrogen bond donor(s) and 7 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 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid?
The CAS number of 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid is 28951-81-7.
What is the molecular formula of 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid?
The molecular formula of 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid is C13H13N7O2.
What is the molecular weight of 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid?
The molecular weight of 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid is 299.11 g/mol.
Where can I buy 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid?
You can request a quote for 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.