4-甲基-2-苯基戊腈
TL;DR: 4-甲基-2-苯基戊腈 (CAS 5558-31-6) is a chemical compound with molecular formula C12H15N and molecular weight 173.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-甲基-2-苯基戊腈
4-methyl-2-phenylpentanenitrile
Also Known As: 4-methyl-2-phenylpentanenitrile, NCIOpen2_001645, Valeronitrile, 4-methyl-2-phenyl-, 2-Phenyl-4-methylpentanenitrile, 4-methyl-2-phenyl-valeronitrile
| Molecular Formula | C12H15N |
|---|---|
| Molecular Weight | 173.12 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 | 173.12045 |
| Heavy Atoms | 13 |
| Complexity | 181.0 |
Chemical Identifiers
| CAS Number | 5558-31-6 |
|---|---|
| SMILES | CC(C)CC(C#N)C1=CC=CC=C1 |
| InChIKey | IOECVHZGSYWTKT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-甲基-2-苯基戊腈 (CAS 5558-31-6), with molecular formula C12H15N and molecular weight 173.12 g/mol. IUPAC: 4-methyl-2-phenylpentanenitrile.
Chemical Property Profile of 4-甲基-2-苯基戊腈
Property Insights of 4-甲基-2-苯基戊腈
The XLogP value of 3.3 indicates that 4-甲基-2-苯基戊腈 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, 4-甲基-2-苯基戊腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-甲基-2-苯基戊腈 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 4-甲基-2-苯基戊腈?
The CAS number of 4-甲基-2-苯基戊腈 is 5558-31-6.
What is the molecular formula of 4-甲基-2-苯基戊腈?
The molecular formula of 4-甲基-2-苯基戊腈 is C12H15N.
What is the molecular weight of 4-甲基-2-苯基戊腈?
The molecular weight of 4-甲基-2-苯基戊腈 is 173.12 g/mol.
Where can I buy 4-甲基-2-苯基戊腈?
You can request a quote for 4-甲基-2-苯基戊腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-甲基-2-苯基戊腈?
Yes, KEHONG BIO provides custom synthesis services for 4-甲基-2-苯基戊腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.