5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1)
TL;DR: 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1) (CAS 3921-90-2) is a chemical compound with molecular formula C13H19NO5 and molecular weight 269.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-hydroxy-2-oxoacetate;7-pyrrolidin-1-ium-1-ylhept-5-yn-2-one
Also Known As: 5-HEPTYN-2-ONE, 7-(1-PYRROLIDINYL)-, OXALATE (1:1), 7-Pyrrolidin-1'-ylhept-5-yn-2-one hydrogen oxalate, 2-hydroxy-2-oxoacetate; 7-pyrrolidin-1-ium-1-ylhept-5-yn-2-one, 1-(6-Oxohept-2-yn-1-yl)pyrrolidin-1-ium hydrogen ethanedioate, RefChem:303265
| Molecular Formula | C13H19NO5 |
|---|---|
| Molecular Weight | 269.13 g/mol |
| LogP | -2.14 |
| Topological Polar Surface Area | 98.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 269.1263 |
| Heavy Atoms | 19 |
| Complexity | 305.0 |
Chemical Identifiers
| CAS Number | 3921-90-2 |
|---|---|
| SMILES | CC(=O)CCC#CC[NH+]1CCCC1.C(=O)(C(=O)[O-])O |
| InChIKey | OBVQUXRHVYQWMZ-UHFFFAOYSA-N |
Product Overview
5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1) (CAS 3921-90-2), with molecular formula C13H19NO5 and molecular weight 269.13 g/mol. IUPAC: 2-hydroxy-2-oxoacetate;7-pyrrolidin-1-ium-1-ylhept-5-yn-2-one.
Chemical Property Profile of 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1)
Property Insights of 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1)
The XLogP value of -2.14 indicates that 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 98.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1). Following Lipinski's Rule of Five, 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1) has 2 hydrogen bond donor(s) and 5 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 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1)?
The CAS number of 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1) is 3921-90-2.
What is the molecular formula of 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1)?
The molecular formula of 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1) is C13H19NO5.
What is the molecular weight of 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1)?
The molecular weight of 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1) is 269.13 g/mol.
Where can I buy 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1)?
You can request a quote for 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1)?
Yes, KEHONG BIO provides custom synthesis services for 5-Heptyn-2-one, 7-(1-pyrrolidinyl)-, oxalate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.