TL;DR: Cobalt(1+), (2-(((2-aminoethyl)amino)methyl)-5-bromo-N-(2-(1H-imidazol-4-yl)ethyl)-4-pyrimidinecarboxamidato)chloro-, (OC-6-63)-, chloride, compd. with ethanol (1:1) (CAS 140661-29-6) is a chemical compound with molecular formula C15H23BrCl2CoN7O2 and molecular weight 540.9805 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[(2-aminoethylamino)methyl]-5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-4-carboximidate;cobalt(3+);ethanol;dichloride
Also Known As: Cobalt(1+), (2-(((2-aminoethyl)amino)methyl)-5-bromo-N-(2-(1H-imidazol-4-yl)ethyl)-4-pyrimidinecarboxamidato)chloro-, (OC-6-63)-, chloride, compd. with ethanol (1:1), 2-[(2-aminoethylamino)methyl]-5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-4-carboximidate; cobalt(3+); ethanol; dichloride, 2-[(2-aminoethylamino)methyl]-5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-4-carboximidate;cobalt(3+);ethanol;dichloride
| Molecular Formula | C15H23BrCl2CoN7O2 |
| Molecular Weight | 540.9805 g/mol |
| XLogP | -6.6358 |
| Topological Polar Surface Area (TPSA) | 148.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 540.9805 Da |
| Heavy Atoms | 28 |
| Complexity | 360.0 |
| SMILES | CCO.C1=C(NC=N1)CCN=C(C2=NC(=NC=C2Br)CNCCN)[O-].[Cl-].[Cl-].[Co+3] |
| InChIKey | QGMJAKLVDZYEMR-UHFFFAOYSA-K |
The XLogP value of -6.6358 indicates that Cobalt(1+), (2-(((2-aminoethyl)amino)methyl)-5-bromo-N-(2-(1H-imidazol-4-yl)ethyl)-4-pyrimidinecarboxamidato)chloro-, (OC-6-63)-, chloride, compd. with ethanol (1:1) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 148.0 Ų indicates high polarity, suggesting Cobalt(1+), (2-(((2-aminoethyl)amino)methyl)-5-bromo-N-(2-(1H-imidazol-4-yl)ethyl)-4-pyrimidinecarboxamidato)chloro-, (OC-6-63)-, chloride, compd. with ethanol (1:1) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Cobalt(1+), (2-(((2-aminoethyl)amino)methyl)-5-bromo-N-(2-(1H-imidazol-4-yl)ethyl)-4-pyrimidinecarboxamidato)chloro-, (OC-6-63)-, chloride, compd. with ethanol (1:1) has 4 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of Cobalt(1+), (2-(((2-aminoethyl)amino)methyl)-5-bromo-N-(2-(1H-imidazol-4-yl)ethyl)-4-pyrimidinecarboxamidato)chloro-, (OC-6-63)-, chloride, compd. with ethanol (1:1) is 140661-29-6.
The molecular formula of Cobalt(1+), (2-(((2-aminoethyl)amino)methyl)-5-bromo-N-(2-(1H-imidazol-4-yl)ethyl)-4-pyrimidinecarboxamidato)chloro-, (OC-6-63)-, chloride, compd. with ethanol (1:1) is C15H23BrCl2CoN7O2.
The molecular weight of Cobalt(1+), (2-(((2-aminoethyl)amino)methyl)-5-bromo-N-(2-(1H-imidazol-4-yl)ethyl)-4-pyrimidinecarboxamidato)chloro-, (OC-6-63)-, chloride, compd. with ethanol (1:1) is 540.9805 g/mol.
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