Nicotinic acid, (4-chlorophenyl)methyl ester
TL;DR: Nicotinic acid, (4-chlorophenyl)methyl ester (CAS 100398-39-8) is a chemical compound with molecular formula C13H10ClNO2 and molecular weight 247.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-chlorophenyl)methyl pyridine-3-carboxylate
Also Known As: 4-chlorobenzylnicotinate, (4-chlorophenyl)methyl pyridine-3-carboxylate, Nicotinic acid, (4-chlorophenyl)methyl ester, Nicotinic acid 4-chloro-benzyl ester, (4-chlorophenyl)methylpyridine-3-carboxylate
| Molecular Formula | C13H10ClNO2 |
|---|---|
| Molecular Weight | 247.04 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 39.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 247.04001 |
| Heavy Atoms | 17 |
| Complexity | 252.0 |
Chemical Identifiers
| CAS Number | 100398-39-8 |
|---|---|
| SMILES | C1=CC(=CN=C1)C(=O)OCC2=CC=C(C=C2)Cl |
| InChIKey | FLUZHFKASOGKOP-UHFFFAOYSA-N |
Product Overview
Nicotinic acid, (4-chlorophenyl)methyl ester (CAS 100398-39-8), with molecular formula C13H10ClNO2 and molecular weight 247.04 g/mol. IUPAC: (4-chlorophenyl)methyl pyridine-3-carboxylate.
Chemical Property Profile of Nicotinic acid, (4-chlorophenyl)methyl ester
Property Insights of Nicotinic acid, (4-chlorophenyl)methyl ester
The XLogP value of 3.0 indicates that Nicotinic acid, (4-chlorophenyl)methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 39.2 Ų, Nicotinic acid, (4-chlorophenyl)methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Nicotinic acid, (4-chlorophenyl)methyl ester has 0 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 Nicotinic acid, (4-chlorophenyl)methyl ester?
The CAS number of Nicotinic acid, (4-chlorophenyl)methyl ester is 100398-39-8.
What is the molecular formula of Nicotinic acid, (4-chlorophenyl)methyl ester?
The molecular formula of Nicotinic acid, (4-chlorophenyl)methyl ester is C13H10ClNO2.
What is the molecular weight of Nicotinic acid, (4-chlorophenyl)methyl ester?
The molecular weight of Nicotinic acid, (4-chlorophenyl)methyl ester is 247.04 g/mol.
Where can I buy Nicotinic acid, (4-chlorophenyl)methyl ester?
You can request a quote for Nicotinic acid, (4-chlorophenyl)methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Nicotinic acid, (4-chlorophenyl)methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Nicotinic acid, (4-chlorophenyl)methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.