4-(4-氰苯基)丁酸甲酯
TL;DR: 4-(4-氰苯基)丁酸甲酯 (CAS 20637-03-0) is a chemical compound with molecular formula C12H13NO2 and molecular weight 203.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-氰苯基)丁酸甲酯
methyl 4-(4-cyanophenyl)butanoate
Also Known As: methyl 4-(4-cyanophenyl)butanoate, 4-(4-Cyanophenyl)butanoic acid methyl ester, Benzenebutanoic acid, 4-cyano-, methyl ester, Butyric acid, 4-(p-cyanophenyl)-, methyl ester, 1,2,5-Oxadiazole-3-carboximidicacid,4-amino-,hydrazide,2-oxide
| Molecular Formula | C12H13NO2 |
|---|---|
| Molecular Weight | 203.09 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 203.09464 |
| Heavy Atoms | 15 |
| Complexity | 246.0 |
Chemical Identifiers
| CAS Number | 20637-03-0 |
|---|---|
| SMILES | COC(=O)CCCC1=CC=C(C=C1)C#N |
| InChIKey | LUGWUGOOOXSQFQ-UHFFFAOYSA-N |
Product Overview
4-(4-氰苯基)丁酸甲酯 (CAS 20637-03-0), with molecular formula C12H13NO2 and molecular weight 203.09 g/mol. IUPAC: methyl 4-(4-cyanophenyl)butanoate.
Chemical Property Profile of 4-(4-氰苯基)丁酸甲酯
Property Insights of 4-(4-氰苯基)丁酸甲酯
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(4-氰苯基)丁酸甲酯. With a topological polar surface area (TPSA) of 50.1 Ų, 4-(4-氰苯基)丁酸甲酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(4-氰苯基)丁酸甲酯 has 0 hydrogen bond donor(s) and 3 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-(4-氰苯基)丁酸甲酯?
The CAS number of 4-(4-氰苯基)丁酸甲酯 is 20637-03-0.
What is the molecular formula of 4-(4-氰苯基)丁酸甲酯?
The molecular formula of 4-(4-氰苯基)丁酸甲酯 is C12H13NO2.
What is the molecular weight of 4-(4-氰苯基)丁酸甲酯?
The molecular weight of 4-(4-氰苯基)丁酸甲酯 is 203.09 g/mol.
Where can I buy 4-(4-氰苯基)丁酸甲酯?
You can request a quote for 4-(4-氰苯基)丁酸甲酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(4-氰苯基)丁酸甲酯?
Yes, KEHONG BIO provides custom synthesis services for 4-(4-氰苯基)丁酸甲酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.