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CAS No.: | 149003-01-0 |
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Name: | (S)-4,4'-(1-Methyl-1,2-ethanediyl)bis-2,6-piperazinedione hydrochloride |
Molecular Structure: | |
Formula: | C11H16N4O4.HCl |
Molecular Weight: | 304.73 |
Synonyms: | 2,6-Piperazinedione,4,4'-(1-methyl-1,2-ethanediyl)bis-, hydrochloride, (S)-;2,6-Piperazinedione,4,4'-[(1S)-1-methyl-1,2-ethanediyl]bis-, hydrochloride (9CI);Cardioxan;Cardioxane;Dexrazoxane hydrochloride;ICRF 187 hydrochloride; |
Melting Point: | 193oC |
Boiling Point: | 531.5 °C at 760 mmHg |
Flash Point: | 275.3 °C |
PSA: | 98.82000 |
LogP: | -1.37290 |
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The Dexrazoxane hydrochloride, with the CAS registry number 149003-01-0, is also known as 4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione hydrochloride. This chemical's molecular formula is C11H16N4O4.HCl and molecular weight is 304.73. Its IUPAC name is called 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione hydrochloride.
Physical properties of Dexrazoxane hydrochloride: (1)ACD/LogP: -0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.38; (4)ACD/LogD (pH 7.4): -0.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.68; (8)ACD/KOC (pH 7.4): 14.9; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Flash Point: 275.3 °C; (13)Enthalpy of Vaporization: 80.71 kJ/mol; (14)Boiling Point: 531.5 °C at 760 mmHg; (15)Vapour Pressure: 2.22E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C2NC(=O)CN(C[C@@H](N1CC(=O)NC(=O)C1)C)C2
(2)InChI: InChI=1/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1
(3)InChIKey: BIFMNMPSIYHKDN-FJXQXJEOBS