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| CAS No.: | 104195-61-1 |
|---|---|
| Name: | Rubitecan |
| Molecular Structure: | |
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| Formula: | C20H15N3O6 |
| Molecular Weight: | 393.356 |
| Synonyms: | 1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione,4-ethyl-4-hydroxy-9-nitro-, (?à)-; |
| Density: | 1.63 g/cm3 |
| Melting Point: | 182-186℃ |
| Boiling Point: | 816.3 °C at 760 mmHg |
| Flash Point: | 447.5 °C |
| PSA: | 127.24000 |
| LogP: | 2.51100 |
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Specification
The 1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione,4-ethyl-4-hydroxy-9-nitro- is an organic compound with the formula C20H15N3O6. The systematic name of this chemical is (4S)-4-ethyl-4-hydroxy-10-nitro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione. With the CAS registry number 104195-61-1, it is also named as 9-Nitrocamptothecin. The product's category is APIs.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.38; (4)ACD/LogD (pH 7.4): 1.38; (5)ACD/BCF (pH 5.5): 6.57; (6)ACD/BCF (pH 7.4): 6.58; (7)ACD/KOC (pH 5.5): 133.94; (8)ACD/KOC (pH 7.4): 134.04; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 114.55 Å2; (13)Index of Refraction: 1.761; (14)Molar Refractivity: 99.47 cm3; (15)Molar Volume: 241.2 cm3; (16)Polarizability: 39.43×10-24 cm3; (17)Surface Tension: 91.3 dyne/cm; (18)Density: 1.63 g/cm3; (19)Flash Point: 447.5 °C; (20)Enthalpy of Vaporization: 124.4 kJ/mol; (21)Boiling Point: 816.3 °C at 760 mmHg; (22)Vapour Pressure: 3.53E-28 mmHg at 25°C.
Preparation of 1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione,4-ethyl-4-hydroxy-9-nitro-: It can be obtained by 2-amino-5-nitro-benzaldehyde and 4-ethyl-1,4,7,8-tetrahydro-4-hydroxypyrano[3,4-f]indolizine-3,6,10-trione. This reaction needs reagent conc. HCl, glacial AcOH by heating.
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Uses of 1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione,4-ethyl-4-hydroxy-9-nitro-: It can react with N-tert-butoxycarbonyl-glycine to get tert-butoxycarbonylamino-acetic acid 4-ethyl-9-nitro-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-yl ester. This reaction needs reagents DMAP, DCC and solvents CH2Cl2, dimethylformamide at ambient temperature. The reaction time is 2 hours. The yield is 61%.
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People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)c4cccc5nc/1c(CN2C(=O)C=3COC(=O)[C@](O)(CC)C=3/C=C\12)cc45
2. InChI:InChI=1/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1
3. InChIKey:VHXNKPBCCMUMSW-FQEVSTJZBJ