Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate
TL;DR: Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate (CAS 887575-03-3) is a chemical compound with molecular formula C14H14N2O2 and molecular weight 242.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4,4-dicyano-2-methyl-3-phenylbutanoate
Also Known As: methyl 4,4-dicyano-2-methyl-3-phenylbutanoate
| Molecular Formula | C14H14N2O2 |
|---|---|
| Molecular Weight | 242.11 g/mol |
| LogP | 2.24266 |
| Topological Polar Surface Area | 73.88 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 242.10553 |
| Heavy Atoms | 18 |
| Complexity | 470.75574 |
Chemical Identifiers
| CAS Number | 887575-03-3 |
|---|---|
| SMILES | CC(C(C1=CC=CC=C1)C(C#N)C#N)C(=O)OC |
Product Overview
Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate (CAS 887575-03-3), with molecular formula C14H14N2O2 and molecular weight 242.11 g/mol. IUPAC: methyl 4,4-dicyano-2-methyl-3-phenylbutanoate.
Chemical Property Profile of Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate
Property Insights of Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate
The XLogP value of 2.24266 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate. The TPSA of 73.88 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate. Following Lipinski's Rule of Five, Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate 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 Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate?
The CAS number of Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate is 887575-03-3.
What is the molecular formula of Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate?
The molecular formula of Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate is C14H14N2O2.
What is the molecular weight of Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate?
The molecular weight of Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate is 242.11 g/mol.
Where can I buy Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate?
You can request a quote for Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4,4-dicyano-2-methyl-3-phenylbutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.