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| CAS No.: | 13395-02-3 |
|---|---|
| Name: | Aristolactam I |
| Molecular Structure: | |
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| Formula: | C17H11NO4 |
| Molecular Weight: | 293.279 |
| Synonyms: | Aristolactam;Aristolactam I;Aristololactam;Aristololactam I;NSC 87406; |
| Density: | 1.49 g/cm3 |
| Melting Point: | 319 °C |
| Boiling Point: | 463.9 °C at 760 mmHg |
| Flash Point: | 234.4 °C |
| PSA: | 60.55000 |
| LogP: | 3.00960 |
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Specification
The Aristolactam I is an organic compound with the formula C17H11NO4. The systematic name of this chemical is 8-methoxy[1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6H)-one. With the CAS registry number 13395-02-3, it is also named as Benzo(f)-1,3-benzodioxolo(6,5,4-cd)indol-5(6H)-one, 8-methoxy-. The product's classification code is Mutation data.
Physical properties about Aristolactam I are: (1)ACD/LogP: 2.97; (2)ACD/LogD (pH 5.5): 2.97; (3)ACD/LogD (pH 7.4): 2.97; (4)ACD/BCF (pH 5.5): 105.85; (5)ACD/BCF (pH 7.4): 105.85; (6)ACD/KOC (pH 5.5): 979.25; (7)ACD/KOC (pH 7.4): 979.24; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 48 Å2; (12)Index of Refraction: 1.763; (13)Molar Refractivity: 81.2 cm3; (14)Molar Volume: 196.7 cm3; (15)Polarizability: 32.19×10-24cm3; (16)Surface Tension: 66.5 dyne/cm; (17)Density: 1.49 g/cm3; (18)Flash Point: 234.4 °C; (19)Enthalpy of Vaporization: 72.52 kJ/mol; (20)Boiling Point: 463.9 °C at 760 mmHg; (21)Vapour Pressure: 8.75E-09 mmHg at 25°C.
Uses of Aristolactam I: it can be used to produce Aristolactam I Ia at temperature of 170 °C. It will need reagent pyridine*HCl with reaction time of 1 hour. The yield is about 40%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C3Nc4c2c(c1OCOc1cc23)c5c(c4)c(OC)ccc5
(2)InChI: InChI=1/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19)
(3)InChIKey: MXOKGWUJNGEKBH-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19)
(5)Std. InChIKey: MXOKGWUJNGEKBH-UHFFFAOYSA-N