β-氟丙酮酸
TL;DR: β-氟丙酮酸 (CAS 21535-82-0) is a chemical compound with molecular formula C16H23ClN2O and molecular weight 294.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
β-氟丙酮酸
4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butan-2-one;hydrochloride
Also Known As: beta-Fluoropyruvic acid, 3-(3-Oxobutyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino(1,2-a)quinoline hydrochloride, 1H-Pyrazino(1,2-a)quinoline, 2,3,4,4a,5,6-hexahydro-3-(2-acetylethyl)-, hydrochloride, 1H-Pyrazino(1,2-a)quinoline, 3-(2-acetylethyl)-2,3,4,4a,5,6-hexahydro-, hydrochloride, 4-(1,2,4,4a,5,6-hexahydro-3h-pyrazino[1,2-a]quinolin-3-yl)butan-2-one hydrochloride(1:1)
| Molecular Formula | C16H23ClN2O |
|---|---|
| Molecular Weight | 294.15 g/mol |
| LogP | 2.52 |
| Topological Polar Surface Area | 23.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 294.1499 |
| Heavy Atoms | 20 |
| Complexity | 331.0 |
Chemical Identifiers
| CAS Number | 21535-82-0 |
|---|---|
| SMILES | CC(=O)CCN1CCN2C(C1)CCC3=CC=CC=C32.Cl |
| InChIKey | NXRFAOYGMMRIRW-UHFFFAOYSA-N |
Product Overview
β-氟丙酮酸 (CAS 21535-82-0), with molecular formula C16H23ClN2O and molecular weight 294.15 g/mol. IUPAC: 4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butan-2-one;hydrochloride.
Chemical Property Profile of β-氟丙酮酸
Property Insights of β-氟丙酮酸
The XLogP value of 2.52 suggests moderate lipophilicity, balancing water solubility and membrane permeability for β-氟丙酮酸. With a topological polar surface area (TPSA) of 23.6 Ų, β-氟丙酮酸 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, β-氟丙酮酸 has 1 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 β-氟丙酮酸?
The CAS number of β-氟丙酮酸 is 21535-82-0.
What is the molecular formula of β-氟丙酮酸?
The molecular formula of β-氟丙酮酸 is C16H23ClN2O.
What is the molecular weight of β-氟丙酮酸?
The molecular weight of β-氟丙酮酸 is 294.15 g/mol.
Where can I buy β-氟丙酮酸?
You can request a quote for β-氟丙酮酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for β-氟丙酮酸?
Yes, KEHONG BIO provides custom synthesis services for β-氟丙酮酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.