4-cyanobutyrate
TL;DR: 4-cyanobutyrate (CAS 39201-42-8) is a chemical compound with molecular formula C31H41Cl2N3O8S2 and molecular weight 717.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;N,N-diethylethanamine
Also Known As: 4-cyanobutyrate, 3-[5-Chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;N,N-diethylethanamine, 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate,N,N-diethylethanamine, 5-Chloro-2-(2-[(5-chloro-3-(3-sulfopropyl)-2(3H)- benzoxazolylidene) methyl]-1-butenyl)-3-(3-sulfopropyl)-benzoxazolium inner salt triethylamine salt, 5-CHLORO-2-(2-[(5-CHLORO-3-(3-SULFOPROPYL)-2(3H)- BENZOXAZOLYLIDENE)METHYL]- 1-BUTENYL)-3-(3-SULFOPROPYL)- BENZOXAZOLIUM INNER SALT TRIETHYLAMINE SALT
| Molecular Formula | C31H41Cl2N3O8S2 |
|---|---|
| Molecular Weight | 717.17 g/mol |
| LogP | 6.1222 |
| Topological Polar Surface Area | 161.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 13 |
| Exact Mass | 717.1712 |
| Heavy Atoms | 46 |
| Complexity | 1130.0 |
Chemical Identifiers
| CAS Number | 39201-42-8 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-])C=C3N(C4=C(O3)C=CC(=C4)Cl)CCCS(=O)(=O)O.CCN(CC)CC |
| InChIKey | ULHAYPWCIHCPHI-UHFFFAOYSA-N |
Product Overview
4-cyanobutyrate (CAS 39201-42-8), with molecular formula C31H41Cl2N3O8S2 and molecular weight 717.17 g/mol. IUPAC: 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;N,N-diethylethanamine.
Chemical Property Profile of 4-cyanobutyrate
Property Insights of 4-cyanobutyrate
The XLogP value of 6.1222 indicates that 4-cyanobutyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 161.0 Ų indicates high polarity, suggesting 4-cyanobutyrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-cyanobutyrate has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-cyanobutyrate?
The CAS number of 4-cyanobutyrate is 39201-42-8.
What is the molecular formula of 4-cyanobutyrate?
The molecular formula of 4-cyanobutyrate is C31H41Cl2N3O8S2.
What is the molecular weight of 4-cyanobutyrate?
The molecular weight of 4-cyanobutyrate is 717.17 g/mol.
Where can I buy 4-cyanobutyrate?
You can request a quote for 4-cyanobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-cyanobutyrate?
Yes, KEHONG BIO provides custom synthesis services for 4-cyanobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.