Citrus nitrile
TL;DR: Citrus nitrile (CAS 93893-89-1) is a chemical compound with molecular formula C12H13N and molecular weight 171.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-5-phenylpent-2-enenitrile
Also Known As: citrus nitrile, 3-Methyl-5-phenylpent-2-enenitrile, 2-Pentenenitrile, 3-methyl-5-phenyl-, (2Z)-, 2-pentenenitrile, 3-methyl-5-phenyl, (E)-3-Methyl-5-phenylpent-2-enenitrile
| Molecular Formula | C12H13N |
|---|---|
| Molecular Weight | 171.10 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 171.1048 |
| Heavy Atoms | 13 |
| Complexity | 213.0 |
Chemical Identifiers
| CAS Number | 93893-89-1 |
|---|---|
| SMILES | CC(=CC#N)CCC1=CC=CC=C1 |
| InChIKey | QELCXXZZKSRBET-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Citrus nitrile (CAS 93893-89-1), with molecular formula C12H13N and molecular weight 171.10 g/mol. IUPAC: 3-methyl-5-phenylpent-2-enenitrile.
Chemical Property Profile of Citrus nitrile
Property Insights of Citrus nitrile
The XLogP value of 3.3 indicates that Citrus nitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, Citrus nitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Citrus nitrile has 0 hydrogen bond donor(s) and 1 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 Citrus nitrile?
The CAS number of Citrus nitrile is 93893-89-1.
What is the molecular formula of Citrus nitrile?
The molecular formula of Citrus nitrile is C12H13N.
What is the molecular weight of Citrus nitrile?
The molecular weight of Citrus nitrile is 171.10 g/mol.
Where can I buy Citrus nitrile?
You can request a quote for Citrus nitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Citrus nitrile?
Yes, KEHONG BIO provides custom synthesis services for Citrus nitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.