2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1)
TL;DR: 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1) (CAS 21787-44-0) is a chemical compound with molecular formula C18H22N2O6 and molecular weight 362.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1-ethylpyrrolidin-1-ium-3-yl)-1,4-benzoxazin-3-one;(E)-4-hydroxy-4-oxobut-2-enoate
Also Known As: 4-(1-Ethyl-3-pyrrolidinyl)-2H-1,4-benzoxazin-3(4H)-one fumarate (1:1), 2H-1,4-BENZOXAZIN-3(4H)-ONE, 4-(1-ETHYL-3-PYRROLIDINYL)-, FUMARATE (1:1), 4-(1-ethylpyrrolidin-1-ium-3-yl)-1,4-benzoxazin-3-one; (E)-4-hydroxy-4-oxobut-2-enoate, RefChem:1065104
| Molecular Formula | C18H22N2O6 |
|---|---|
| Molecular Weight | 362.15 g/mol |
| LogP | -1.5338 |
| Topological Polar Surface Area | 111.41 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 362.1478 |
| Heavy Atoms | 26 |
| Complexity | 686.67664 |
Chemical Identifiers
| CAS Number | 21787-44-0 |
|---|---|
| SMILES | CC[NH+]1CCC(C1)N2C(=O)COC3=CC=CC=C32.C(=C/C(=O)[O-])\C(=O)O |
Product Overview
2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1) (CAS 21787-44-0), with molecular formula C18H22N2O6 and molecular weight 362.15 g/mol. IUPAC: 4-(1-ethylpyrrolidin-1-ium-3-yl)-1,4-benzoxazin-3-one;(E)-4-hydroxy-4-oxobut-2-enoate.
Chemical Property Profile of 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1)
Property Insights of 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1)
The XLogP value of -1.5338 indicates that 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 111.41 Ų falls within the moderate polarity range, balancing permeability and solubility for 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1). Following Lipinski's Rule of Five, 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (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 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1)?
The CAS number of 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1) is 21787-44-0.
What is the molecular formula of 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1)?
The molecular formula of 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1) is C18H22N2O6.
What is the molecular weight of 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1)?
The molecular weight of 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1) is 362.15 g/mol.
Where can I buy 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1)?
You can request a quote for 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1)?
Yes, KEHONG BIO provides custom synthesis services for 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.