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| CAS No.: | 144675-97-8 |
|---|---|
| Name: | Benz(g)isoquinoline-5,10-dione, 6,9-bis((2-aminoethyl)amino)-, (2Z)-2- butenedioate (1:2) |
| Molecular Structure: | |
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| Formula: | C25H27N5O10 |
| Molecular Weight: | 557.51 |
| Synonyms: | Pixantrone maleate;BBR 2778; |
| EINECS: | 680-661-5 |
| Melting Point: | 192° |
| Boiling Point: | 650 °C at 760 mmHg |
| Flash Point: | 346.9 °C |
| PSA: | 197.73000 |
| LogP: | 1.85660 |
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Specification
This chemical is called Benz(g)isoquinoline-5,10-dione, 6,9-bis((2-aminoethyl)amino)-, (2Z)-2-butenedioate (1:2), and it can also be named as Pixantrone maleate. With the molecular formula of C25H27N5O10, its molecular weight is 557.51. The CAS registry number of this chemical is 144675-97-8.
Other characteristics of the Benz(g)isoquinoline-5,10-dione, 6,9-bis((2-aminoethyl)amino)-, (2Z)-2-butenedioate (1:2) can be summarised as followings: (1)ACD/LogP: -1.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.22; (4)ACD/LogD (pH 7.4): -4.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 59.99 Å2; (13)Flash Point: 346.9 °C; (14)Enthalpy of Vaporization: 95.8 kJ/mol; (15)Boiling Point: 650 °C at 760 mmHg; (16)Vapour Pressure: 8.89E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)\C=C\C(=O)O.O=C(O)\C=C\C(=O)O.O=C2c3c(C(=O)c1c(ccc(NCCN)c12)NCCN)cncc3
2.InChI: InChI=1/C17H19N5O2.2C4H4O4/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24;2*5-3(6)1-2-4(7)8/h1-3,6,9,21-22H,4-5,7-8,18-19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
3.InChIKey: SVAGFBGXEWPNJC-LVEZLNDCBF