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81074-94-4

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Basic Information
CAS No.: 81074-94-4
Name: N-{[(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl]methyl}benzamide
Molecular Structure:
Molecular Structure of 81074-94-4 (N-{[(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl]methyl}benzamide)
Formula: C29H32N2O5
Molecular Weight: 488.5748
Synonyms: 4H-Dibenzo[de,g]quinoline,benzamide deriv.;Benzamide, N-((5,6,6a,7-tetrahydro-1,2,9,10-tetramethoxy-6-methyl-4H-dibenzo(de,g)quinolin-3-yl)methyl)-, (S)-;
Density: 1.203 g/cm3
Boiling Point: 680.5 °C at 760 mmHg
Flash Point: 365.3 °C
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Specification

The CAS register number of Benzamide,N-[(5,6,6a,7-tetrahydro-1,2,9,10-tetramethoxy-6-methyl-4H-dibenzo[de,g]quinolin-3-yl)methyl]-,(S)- (9CI) is 81074-94-4. It also can be called as 4H-Dibenzo[de,g]quinoline,benzamide deriv. and the systematic name about this chemical is N-{[(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl]methyl}benzamide. The molecular formula about this chemical is C29H32N2O5 and molecular weight is 488.5748. Classification code about this chemical is Drug / Therapeutic Agent.

Physical properties about Benzamide,N-[(5,6,6a,7-tetrahydro-1,2,9,10-tetramethoxy-6-methyl-4H-dibenzo[de,g]quinolin-3-yl)methyl]-,(S)- (9CI) are: (1)ACD/LogP: 4.59; (2)ACD/LogD (pH 5.5): 3.52; (3)ACD/LogD (pH 7.4): 4.53; (4)ACD/BCF (pH 5.5): 154.96; (5)ACD/BCF (pH 7.4): 1592.73; (6)ACD/KOC (pH 5.5): 639.84; (7)ACD/KOC (pH 7.4): 6576.6; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 60.47Å2; (12)Index of Refraction: 1.6; (13)Molar Refractivity: 138.92 cm3; (14)Molar Volume: 405.8 cm3; (15)Polarizability: 55.07x10-24cm3; (16)Surface Tension: 46.1 dyne/cm; (17)Flash Point: 365.3 °C; (18)Enthalpy of Vaporization: 99.85 kJ/mol; (19)Boiling Point: 680.5 °C at 760 mmHg; (20)Vapour Pressure: 2.26E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)NCc2c(OC)c(OC)c4c3c2CCN(C)[C@H]3Cc5cc(OC)c(OC)cc45
(2)InChI: InChI=1/C29H32N2O5/c1-31-12-11-19-21(16-30-29(32)17-9-7-6-8-10-17)27(35-4)28(36-5)26-20-15-24(34-3)23(33-2)14-18(20)13-22(31)25(19)26/h6-10,14-15,22H,11-13,16H2,1-5H3,(H,30,32)/t22-/m0/s1
(3)InChIKey: ILXXCCKMTGQDEG-QFIPXVFZBT
(4)Std. InChI: InChI=1S/C29H32N2O5/c1-31-12-11-19-21(16-30-29(32)17-9-7-6-8-10-17)27(35-4)28(36-5)26-20-15-24(34-3)23(33-2)14-18(20)13-22(31)25(19)26/h6-10,14-15,22H,11-13,16H2,1-5H3,(H,30,32)/t22-/m0/s1
(5)Std. InChIKey: ILXXCCKMTGQDEG-QFIPXVFZSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 440mg/kg (440mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 259, Pg. 83, 1982.