5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile
TL;DR: 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile (CAS 27487-83-8) is a chemical compound with molecular formula C16H22ClNO2 and molecular weight 295.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-chloro-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
Also Known As: 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile, DIETHYLAMINEHYDROBROMIDE, EINECS 248-490-7, 5-chloro-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile, 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile
| Molecular Formula | C16H22ClNO2 |
|---|---|
| Molecular Weight | 295.13 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 42.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 295.1339 |
| Heavy Atoms | 20 |
| Complexity | 339.0 |
Chemical Identifiers
| CAS Number | 27487-83-8 |
|---|---|
| SMILES | CC(C)C(CCCCl)(C#N)C1=CC(=C(C=C1)OC)OC |
| InChIKey | VDQLTWSIHIWIFQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile (CAS 27487-83-8), with molecular formula C16H22ClNO2 and molecular weight 295.13 g/mol. IUPAC: 5-chloro-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.
Chemical Property Profile of 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile
Property Insights of 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile. With a topological polar surface area (TPSA) of 42.3 Ų, 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile 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 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile?
The CAS number of 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile is 27487-83-8.
What is the molecular formula of 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile?
The molecular formula of 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile is C16H22ClNO2.
What is the molecular weight of 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile?
The molecular weight of 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile is 295.13 g/mol.
Where can I buy 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile?
You can request a quote for 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.