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| CAS No.: | 92395-36-3 |
|---|---|
| Name: | (7S-cis)-9-Acetyl-9-amino-7-[(2-deoxy-alpha-D-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxy-5,12-naphthacenedione |
| Molecular Structure: | |
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| Formula: | C25H26ClNO9 |
| Molecular Weight: | 519.9282 |
| Synonyms: | AMRUBICIN HYDROCHLORIDE; AMRUBICIN HCL; |
| Density: | 1.60±0.1 g/cm3(Predicted) |
| Boiling Point: | 717.8 °C at 760 mmHg |
| Flash Point: | 387.9 °C |
| PSA: | 176.61000 |
| LogP: | 1.33210 |
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Specification
The Amrubicin HCl is an organic compound with the formula C25H26ClNO9. The systematic name of this chemical is (1S,3S)-3-Acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2-deoxy-β-D-erythro-pentopyranoside hydrochloride. With the CAS registry number 92395-36-3, it is also named as 5,12-Naphthacenedione, 9-acetyl-9-amino-7-[(2-deoxy-β-D-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxy-, (7S,9S)-, hydrochloride. Besides, its molecular weight is 519.9282.
Physical properties about Amrubicin HCl are: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 25.59; (6)ACD/BCF (pH 7.4): 26.47; (7)ACD/KOC (pH 5.5): 278.33; (8)ACD/KOC (pH 7.4): 287.93; (9)#H bond acceptors: 10; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 109.83 Å2; (13)Flash Point: 387.9 °C; (14)Enthalpy of Vaporization: 110.12 kJ/mol; (15)Boiling Point: 717.8 °C at 760 mmHg; (16)Vapour Pressure: 1.26E-21 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C25H25NO9.ClH/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31;/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3;1H/t14-,15+,16-,17-,25-;/m0./s1
(2)InChIKey: BHMLHEQFWVQAJS-IITOGVPQBA
(3)Std. InChI: InChI=1S/C25H25NO9.ClH/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31;/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3;1H/t14-,15+,16-,17-,25-;/m0./s1
(4)Std. InChIKey: BHMLHEQFWVQAJS-IITOGVPQSA-N