p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride
TL;DR: p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride (CAS 18429-76-0) is a chemical compound with molecular formula C12H13ClN2O2 and molecular weight 252.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1H-imidazol-5-ylmethyl 4-methylbenzoate;hydrochloride
Also Known As: Imidazole-4-methanol, p-toluate (ester), hydrochloride, p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride, 1H-imidazol-5-ylmethyl 4-methylbenzoate hydrochloride, 1H-imidazol-5-ylmethyl 4-methylbenzoate,hydrochloride, (1H-Imidazol-5-yl)methyl 4-methylbenzoate--hydrogen chloride (1/1)
| Molecular Formula | C12H13ClN2O2 |
|---|---|
| Molecular Weight | 252.07 g/mol |
| LogP | 2.49692 |
| Topological Polar Surface Area | 55.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 252.06656 |
| Heavy Atoms | 17 |
| Complexity | 237.0 |
Chemical Identifiers
| CAS Number | 18429-76-0 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)OCC2=CN=CN2.Cl |
| InChIKey | VXXSRNVYKXSRGE-UHFFFAOYSA-N |
Product Overview
p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride (CAS 18429-76-0), with molecular formula C12H13ClN2O2 and molecular weight 252.07 g/mol. IUPAC: 1H-imidazol-5-ylmethyl 4-methylbenzoate;hydrochloride.
Chemical Property Profile of p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride
Property Insights of p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride
The XLogP value of 2.49692 suggests moderate lipophilicity, balancing water solubility and membrane permeability for p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride. With a topological polar surface area (TPSA) of 55.0 Ų, p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride has 2 hydrogen bond donor(s) and 3 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 p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride?
The CAS number of p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride is 18429-76-0.
What is the molecular formula of p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride?
The molecular formula of p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride is C12H13ClN2O2.
What is the molecular weight of p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride?
The molecular weight of p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride is 252.07 g/mol.
Where can I buy p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride?
You can request a quote for p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride?
Yes, KEHONG BIO provides custom synthesis services for p-Toluic acid, imidazol-4-ylmethyl ester, monohydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.