RefChem:1061591
TL;DR: RefChem:1061591 (CAS 94998-42-2) is a chemical compound with molecular formula C21H30N6O9 and molecular weight 510.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-1-oxohexan-2-yl]-diethylazanium;2,4,6-trinitrophenolate
Also Known As: 2-(Diethylamino)-N-(3,4-dimethyl-5-isoxazolyl)hexanamide picrate, HEXANAMIDE, 2-(DIETHYLAMINO)-N-(3,4-DIMETHYL-5-ISOXAZOLYL)-, PICRATE, [1-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-1-oxohexan-2-yl]-diethylazanium;2,4,6-trinitrophenolate, [1-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-1-oxohexan-2-yl]-diethylazanium; 2,4,6-trinitrophenolate, 2-(Diethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)hexanimidic acid--2,4,6-trinitrophenol (1/1)
| Molecular Formula | C21H30N6O9 |
|---|---|
| Molecular Weight | 510.21 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 220.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 510.20743 |
| Heavy Atoms | 36 |
| Complexity | 586.0 |
Chemical Identifiers
| CAS Number | 94998-42-2 |
|---|---|
| SMILES | CCCCC(C(=O)NC1=C(C(=NO1)C)C)[NH+](CC)CC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | ZZRKEUIGRXSUFZ-UHFFFAOYSA-N |
Product Overview
RefChem:1061591 (CAS 94998-42-2), with molecular formula C21H30N6O9 and molecular weight 510.21 g/mol. IUPAC: [1-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-1-oxohexan-2-yl]-diethylazanium;2,4,6-trinitrophenolate.
Chemical Property Profile of RefChem:1061591
Property Insights of RefChem:1061591
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1061591. The TPSA of 220.0 Ų indicates high polarity, suggesting RefChem:1061591 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1061591 has 2 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 RefChem:1061591?
The CAS number of RefChem:1061591 is 94998-42-2.
What is the molecular formula of RefChem:1061591?
The molecular formula of RefChem:1061591 is C21H30N6O9.
What is the molecular weight of RefChem:1061591?
The molecular weight of RefChem:1061591 is 510.21 g/mol.
Where can I buy RefChem:1061591?
You can request a quote for RefChem:1061591 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1061591?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1061591 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.