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Cas Database |
| Name |
1H-Pyrido[4,3-b]indole,2,3,4,5-tetrahydro-2-methyl-5-(phenylmethyl)- |
EINECS | 208-364-4 |
| CAS No. | 524-81-2 | Density | 1.12 g/cm3 |
| PSA | 8.17000 | LogP | 3.61540 |
| Solubility | N/A | Melting Point |
95° |
| Formula | C19H20N2 | Boiling Point | 457.3 °C at 760 mmHg |
| Molecular Weight | 276.381 | Flash Point | 230.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1H-Pyrido[4,3-b]indole,5-benzyl-2,3,4,5-tetrahydro-2-methyl- (7CI);2H-Pyrido[4,3-b]indole,5-benzyl-1,3,4,5-tetrahydro-2-methyl- (6CI);3-Methyl-9-benzyl-1,2,3,4-tetrahydro-g-carboline;5-Benzyl-1,2,3,4-tetrahydro-2-methyl-g-carboline;5-Benzyl-1,3,4,5-tetrahydro-2-methyl-2H-pyrido[4,3-b]indole;Mebhydrolin;N-Methyl-9-benzyltetrahydro-g-carboline; |
Article Data | 6 |
1H-Pyrido[4,3-b]indole,2,3,4,5-tetrahydro-2-methyl-5-(phenylmethyl)- Synthetic route
- 524-81-2
mebhydrolin
| Conditions | Yield |
|---|---|
| With sodium hydroxide | 97% |
- 524-81-2
mebhydrolin
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In ethanol at 20℃; for 24h; | 73% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride | |
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 88 percent / propan-2-ol / 3.5 h / Heating 2: 73 percent / NaBH4 / aq. ethanol / 24 h / 20 °C View Scheme |
- 115191-20-3
2-methyl-2H-pyrido[4,3-b]indole
- 524-81-2
mebhydrolin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 88 percent / propan-2-ol / 3.5 h / Heating 2: 73 percent / NaBH4 / aq. ethanol / 24 h / 20 °C View Scheme |
- 13221-89-1, 56026-45-0
1-methyl-4-oxo-piperidine-3-carboxylic acid methyl ester
- 524-81-2
mebhydrolin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydrogenchloride / water / 5.17 h / Reflux 2: 10 h / Reflux View Scheme |
- 34737-83-2
1-methylpiperidin-4-one hydrochloride
- 614-31-3
N-benzyl-N-phenylhydrazine
- 524-81-2
mebhydrolin
| Conditions | Yield |
|---|---|
| for 10h; Time; Reflux; |
| Conditions | Yield |
|---|---|
| In ethanol for 18h; cooling; | 94% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20℃; | 92% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20℃; for 48h; | 91% |
1H-Pyrido[4,3-b]indole,2,3,4,5-tetrahydro-2-methyl-5-(phenylmethyl)- Specification
The 1H-Pyrido[4,3-b]indole,2,3,4,5-tetrahydro-2-methyl-5-(phenylmethyl)-, with CAS registry number 524-81-2, belongs to the following product category: Intermediates of Sertraline. It has the systematic name of 5-benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole. And the chemical formula of this chemical is C19H20N2.
Physical properties of 1H-Pyrido[4,3-b]indole,2,3,4,5-tetrahydro-2-methyl-5-(phenylmethyl)-: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 15.04; (7)ACD/KOC (pH 5.5): 4.18; (8)ACD/KOC (pH 7.4): 79.24; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 8.17 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 87.64 cm3; (15)Molar Volume: 245.1 cm3; (16)Polarizability: 34.74×10-24cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 230.4 °C; (20)Enthalpy of Vaporization: 71.74 kJ/mol; (21)Boiling Point: 457.3 °C at 760 mmHg; (22)Vapour Pressure: 1.51E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c12c4c(n(c1CCN(C2)C)Cc3ccccc3)cccc4
(2)InChI: InChI=1/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
(3)InChIKey: FQQIIPAOSKSOJM-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
(5)Std. InChIKey: FQQIIPAOSKSOJM-UHFFFAOYSA-N
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