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Name |
Mivobulin isethionate |
EINECS | N/A |
CAS No. | 126268-81-3 | Density | N/A |
PSA | 184.61000 | LogP | 3.34210 |
Solubility | N/A | Melting Point |
N/A |
Formula | C17H19N5O2.C2H6O4S | Boiling Point | 483 °C at 760mmHg |
Molecular Weight | 451.50 | Flash Point | 245.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
ethyl N-[(9S)-5-amino-9-methyl-8-phenyl-4,7,10-triazabicyclo[4.4.0]deca-1,3,5,7-tetraen-3-yl]carbamate; 2-hydroxyethanesulfonic acid;Ethanesulfonic acid,2-hydroxy-,compd. with ethyl (2S)-(5-amino-1,2-dihydro-2-methyl- 3-phenylpyrido[3,4-b]pyrazin-7-yl)carbamate (1:1);CI 980; |
The Mivobulin isethionate, with the cas registry number of 126268-81-3, is also known as 2-Hydroxyethanesulfonic acid-ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate (1:1). This chemical's molecular formula is C17H19N5O2.C2H6O4S and formula weight is 451.50. What's more, both its IUPAC name and systematic name are the same which is called Ethyl N-[(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate; 2-hydroxyethanesulfonic acid. This chemical's classification code is antineoplastic [microtubule inhibitor].
Physical properties about this chemical are: (1)ACD/LogP: 0.19; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 61.27 Å2; (7)Flash Point: 245.9 °C; (8)Enthalpy of Vaporization: 74.8 kJ/mol; (9)Boiling Point: 483 °C at 760 mmHg; (10)Vapour Pressure: 1.74E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)NC1=NC(=C2C(=C1)NC(C(=N2)C3=CC=CC=C3)C)N.C(CS(=O)(=O)O)O;
(2)Isomeric SMILES: CCOC(=O)NC1=NC(=C2C(=C1)N[C@H](C(=N2)C3=CC=CC=C3)C)N.C(CS(=O)(=O)O)O;
(3)InChI: InChI=1S/C17H19N5O2.C2H6O4S/c1-3-24-17(23)21-13-9-12-15(16(18)20-13)22-14(10(2)19-12)11-7-5-4-6-8-11;3-1-2-7(4,5)6/h4-10,19H,3H2,1-2H3,(H3,18,20,21,23);3H,1-2H2,(H,4,5,6)/t10-;/m0./s1;
(4)InChIKey: JEFPWOBULVSOTM-PPHPATTJSA-N.