4-(5-庚基-2-嘧啶基)苯甲腈
TL;DR: 4-(5-庚基-2-嘧啶基)苯甲腈 (CAS 59854-97-6) is a chemical compound with molecular formula C18H21N3 and molecular weight 279.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(5-庚基-2-嘧啶基)苯甲腈
4-(5-heptylpyrimidin-2-yl)benzonitrile
Also Known As: 4-(5-Heptylpyrimidin-2-yl)benzonitrile, 4- BENZONITRILE, 5-Heptyl-2-(p-cyanophenyl)pyrimidine, 3,5-Dimethylbenzylalcohol, Benzonitrile, 4-(5-heptyl-2-pyrimidinyl)-
| Molecular Formula | C18H21N3 |
|---|---|
| Molecular Weight | 279.17 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 49.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 279.17355 |
| Heavy Atoms | 21 |
| Complexity | 317.0 |
Chemical Identifiers
| CAS Number | 59854-97-6 |
|---|---|
| SMILES | CCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)C#N |
| InChIKey | VSNGFYYRBATOTN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(5-庚基-2-嘧啶基)苯甲腈 (CAS 59854-97-6), with molecular formula C18H21N3 and molecular weight 279.17 g/mol. IUPAC: 4-(5-heptylpyrimidin-2-yl)benzonitrile.
Chemical Property Profile of 4-(5-庚基-2-嘧啶基)苯甲腈
Property Insights of 4-(5-庚基-2-嘧啶基)苯甲腈
The XLogP value of 5.1 indicates that 4-(5-庚基-2-嘧啶基)苯甲腈 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.6 Ų, 4-(5-庚基-2-嘧啶基)苯甲腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(5-庚基-2-嘧啶基)苯甲腈 has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-(5-庚基-2-嘧啶基)苯甲腈?
The CAS number of 4-(5-庚基-2-嘧啶基)苯甲腈 is 59854-97-6.
What is the molecular formula of 4-(5-庚基-2-嘧啶基)苯甲腈?
The molecular formula of 4-(5-庚基-2-嘧啶基)苯甲腈 is C18H21N3.
What is the molecular weight of 4-(5-庚基-2-嘧啶基)苯甲腈?
The molecular weight of 4-(5-庚基-2-嘧啶基)苯甲腈 is 279.17 g/mol.
Where can I buy 4-(5-庚基-2-嘧啶基)苯甲腈?
You can request a quote for 4-(5-庚基-2-嘧啶基)苯甲腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(5-庚基-2-嘧啶基)苯甲腈?
Yes, KEHONG BIO provides custom synthesis services for 4-(5-庚基-2-嘧啶基)苯甲腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.