Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester
TL;DR: Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester (CAS 112493-48-8) is a chemical compound with molecular formula C22H29ClN2O2 and molecular weight 388.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3-methylbutanoate
Also Known As: Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester, [4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3-methylbutanoate, 4-(5-HEPTYLPYRIMIDIN-2-YL)PHENYL 2-CHLORO-3-METHYLBUTANOATE, 2-Chloroisovaleric acid 4-(5-heptyl-2-pyrimidinyl)phenyl ester, 4-(5-Heptyl-2-pyrimidinyl)phenyl 2-chloro-3-methylbutanoate
| Molecular Formula | C22H29ClN2O2 |
|---|---|
| Molecular Weight | 388.19 g/mol |
| LogP | 7.1 |
| Topological Polar Surface Area | 52.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 11 |
| Exact Mass | 388.19174 |
| Heavy Atoms | 27 |
| Complexity | 417.0 |
Chemical Identifiers
| CAS Number | 112493-48-8 |
|---|---|
| SMILES | CCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)OC(=O)C(C(C)C)Cl |
| InChIKey | PHDGAURDIAKSFN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester (CAS 112493-48-8), with molecular formula C22H29ClN2O2 and molecular weight 388.19 g/mol. IUPAC: [4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3-methylbutanoate.
Chemical Property Profile of Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester
Property Insights of Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester
The XLogP value of 7.1 indicates that Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.1 Ų, Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester?
The CAS number of Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester is 112493-48-8.
What is the molecular formula of Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester?
The molecular formula of Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester is C22H29ClN2O2.
What is the molecular weight of Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester?
The molecular weight of Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester is 388.19 g/mol.
Where can I buy Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester?
You can request a quote for Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 2-chloro-3-methyl-, 4-(5-heptyl-2-pyrimidinyl)phenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.