1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate
TL;DR: 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate (CAS 60168-84-5) is a chemical compound with molecular formula C13H18N4O2 and molecular weight 262.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzoic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
Also Known As: Methenamine benzoate, 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane benzoate(1:1), 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane monobenzoate, 1,3,5,7-Tetraazatricyclo[3.3.1.13,7]decane, monobenzoate, 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate
| Molecular Formula | C13H18N4O2 |
|---|---|
| Molecular Weight | 262.14 g/mol |
| LogP | 0.37 |
| Topological Polar Surface Area | 50.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 262.14297 |
| Heavy Atoms | 19 |
| Complexity | 188.0 |
Chemical Identifiers
| CAS Number | 60168-84-5 |
|---|---|
| SMILES | C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(=O)O |
| InChIKey | IRNGTMOQEBWMAG-UHFFFAOYSA-N |
Product Overview
1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate (CAS 60168-84-5), with molecular formula C13H18N4O2 and molecular weight 262.14 g/mol. IUPAC: benzoic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane.
Chemical Property Profile of 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate
Property Insights of 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate
The XLogP value of 0.37 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate. With a topological polar surface area (TPSA) of 50.3 Ų, 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate 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
Frequently Asked Questions
What is the CAS number of 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate?
The CAS number of 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate is 60168-84-5.
What is the molecular formula of 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate?
The molecular formula of 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate is C13H18N4O2.
What is the molecular weight of 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate?
The molecular weight of 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate is 262.14 g/mol.
Where can I buy 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate?
You can request a quote for 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane, monobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.