2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈
TL;DR: 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈 (CAS 17076-68-5) is a chemical compound with molecular formula C14H16ClNO3 and molecular weight 281.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈
2-(4-chlorophenyl)-4,4-diethoxy-3-oxobutanenitrile
Also Known As: NCIOpen2_006854, 2-(4-chlorophenyl)-4,4-diethoxy-3-oxobutanenitrile
| Molecular Formula | C14H16ClNO3 |
|---|---|
| Molecular Weight | 281.08 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 281.08188 |
| Heavy Atoms | 19 |
| Complexity | 325.0 |
Chemical Identifiers
| CAS Number | 17076-68-5 |
|---|---|
| SMILES | CCOC(C(=O)C(C#N)C1=CC=C(C=C1)Cl)OCC |
| InChIKey | QQFQSACPYJTBON-UHFFFAOYSA-N |
Product Overview
2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈 (CAS 17076-68-5), with molecular formula C14H16ClNO3 and molecular weight 281.08 g/mol. IUPAC: 2-(4-chlorophenyl)-4,4-diethoxy-3-oxobutanenitrile.
Chemical Property Profile of 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈
Property Insights of 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈. With a topological polar surface area (TPSA) of 59.3 Ų, 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈 has 0 hydrogen bond donor(s) and 4 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 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈?
The CAS number of 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈 is 17076-68-5.
What is the molecular formula of 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈?
The molecular formula of 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈 is C14H16ClNO3.
What is the molecular weight of 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈?
The molecular weight of 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈 is 281.08 g/mol.
Where can I buy 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈?
You can request a quote for 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-氯苯基)-4,4-二乙氧基-3-氧代丁腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.