Trinitrocresolate
TL;DR: Trinitrocresolate (CAS 3449-36-3) is a chemical compound with molecular formula C7H5N3O7 and molecular weight 243.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-methyl-2,3,4-trinitrophenol
Also Known As: Trinitrocresolate, Methyltrinitrophenol, 5-methyl-2,3,4-trinitrophenol, Phenol, methyltrinitro-, 5-METHYL-2,3,4-TRINITRO-PHENOL
| Molecular Formula | C7H5N3O7 |
|---|---|
| Molecular Weight | 243.01 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 158.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 0 |
| Exact Mass | 243.01276 |
| Heavy Atoms | 17 |
| Complexity | 343.0 |
Chemical Identifiers
| CAS Number | 3449-36-3 |
|---|---|
| SMILES | CC1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])O |
| InChIKey | VIGWOECDNBSOGQ-UHFFFAOYSA-N |
Product Overview
Trinitrocresolate (CAS 3449-36-3), with molecular formula C7H5N3O7 and molecular weight 243.01 g/mol. IUPAC: 5-methyl-2,3,4-trinitrophenol.
Chemical Property Profile of Trinitrocresolate
Property Insights of Trinitrocresolate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Trinitrocresolate. The TPSA of 158.0 Ų indicates high polarity, suggesting Trinitrocresolate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Trinitrocresolate has 1 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 Trinitrocresolate?
The CAS number of Trinitrocresolate is 3449-36-3.
What is the molecular formula of Trinitrocresolate?
The molecular formula of Trinitrocresolate is C7H5N3O7.
What is the molecular weight of Trinitrocresolate?
The molecular weight of Trinitrocresolate is 243.01 g/mol.
Where can I buy Trinitrocresolate?
You can request a quote for Trinitrocresolate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trinitrocresolate?
Yes, KEHONG BIO provides custom synthesis services for Trinitrocresolate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.