3,3-二甲基庚腈
TL;DR: 3,3-二甲基庚腈 (CAS 138807-87-1) is a chemical compound with molecular formula C9H17N and molecular weight 139.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,3-二甲基庚腈
3,3-dimethylheptanenitrile
Also Known As: 3,3-dimethylheptanenitrile, 3,3-dimethyl-heptanenitrile
| Molecular Formula | C9H17N |
|---|---|
| Molecular Weight | 139.14 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 4 |
| Exact Mass | 139.1361 |
| Heavy Atoms | 10 |
| Complexity | 127.0 |
Chemical Identifiers
| CAS Number | 138807-87-1 |
|---|---|
| SMILES | CCCCC(C)(C)CC#N |
| InChIKey | CVFWJHHOKQSYSU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,3-二甲基庚腈 (CAS 138807-87-1), with molecular formula C9H17N and molecular weight 139.14 g/mol. IUPAC: 3,3-dimethylheptanenitrile.
Chemical Property Profile of 3,3-二甲基庚腈
Property Insights of 3,3-二甲基庚腈
The XLogP value of 3.3 indicates that 3,3-二甲基庚腈 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, 3,3-二甲基庚腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-二甲基庚腈 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 3,3-二甲基庚腈?
The CAS number of 3,3-二甲基庚腈 is 138807-87-1.
What is the molecular formula of 3,3-二甲基庚腈?
The molecular formula of 3,3-二甲基庚腈 is C9H17N.
What is the molecular weight of 3,3-二甲基庚腈?
The molecular weight of 3,3-二甲基庚腈 is 139.14 g/mol.
Where can I buy 3,3-二甲基庚腈?
You can request a quote for 3,3-二甲基庚腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-二甲基庚腈?
Yes, KEHONG BIO provides custom synthesis services for 3,3-二甲基庚腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.