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| CAS No.: | 52250-50-7 |
|---|---|
| Name: | 1-Phenyl-3,4-dihydroisoquinoline |
| Article Data: | 75 |
| Molecular Structure: | |
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|
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| Formula: | C15H13N |
| Molecular Weight: | 207.275 |
| Synonyms: | 3,4-Dihydro-1-phenylisoquinoline; |
| Density: | 1.07 g/cm3 |
| Melting Point: | 174 °C |
| Boiling Point: | 326.5 °C at 760 mmHg |
| Flash Point: | 143.4 °C |
| PSA: | 12.36000 |
| LogP: | 2.51570 |
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- 548773-13-32-amino-4,6-dimethylpyrimidine-5-carboxylic acid
- 60943-13-7
N-(2-phenethyl)benzimidoyl chloride
- 52250-50-7
1-phenyl-3,4-dihydroisoquinoline
| Conditions | Yield |
|---|---|
| With tin(IV) chloride In chloroform for 100h; | 97% |
- 3278-14-6
N-phenethylbenzamide
- 52250-50-7
1-phenyl-3,4-dihydroisoquinoline
| Conditions | Yield |
|---|---|
| With 2-chloropyridine; trifluoromethylsulfonic anhydride In dichloromethane at -78 - 45℃; Bischler-Napieralski reaction; Inert atmosphere; | 95% |
| With polyphosphoric acid at 180 - 200℃; | 95% |
| With phosphorus pentoxide; trichlorophosphate In 5,5-dimethyl-1,3-cyclohexadiene Bischler-Napieralski Reaction; Reflux; | 92% |
- 22990-19-8
1-phenyl-1,2,3,4-tetrahydroisoquinoline
- 52250-50-7
1-phenyl-3,4-dihydroisoquinoline
| Conditions | Yield |
|---|---|
| With N,N-dimethyl-formamide at 100℃; | 94% |
| With potassium phosphate tribasic trihydrate; 5%-palladium/activated carbon; oxygen In acetonitrile at 60℃; Reagent/catalyst; Solvent; Green chemistry; chemoselective reaction; | 86% |
| With sulfur In pyridine 1.) 3 h, 100 deg C, 2.) 12 h, r.t.; | 40% |
- 52250-50-7
1-phenyl-3,4-dihydroisoquinoline
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water; dimethyl sulfoxide at 70℃; for 1.5h; regiospecific reaction; | 91% |
- 22990-19-8
1-phenyl-1,2,3,4-tetrahydroisoquinoline
A
- 52250-50-7
1-phenyl-3,4-dihydroisoquinoline
B
- 22990-19-8, 96719-89-0, 118864-75-8
(S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
| Conditions | Yield |
|---|---|
| With hydrogenchloride; borane-ammonia complex In aq. phosphate buffer at 37℃; pH=7.8; | A n/a B 90% |
- 86448-84-2
N-oxy phenyl-1 dihydro-3,4-isoquinoleine
- 52250-50-7
1-phenyl-3,4-dihydroisoquinoline
| Conditions | Yield |
|---|---|
| With sodium hydroxide; sodium hydrogen telluride In ethanol for 18h; Heating; at pH 10-11; | 88% |
- 180272-45-1
(R)-(-)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
- 52250-50-7
1-phenyl-3,4-dihydroisoquinoline
| Conditions | Yield |
|---|---|
| With dimethyl sulfoxide at 100℃; for 24h; Solvent; Temperature; Schlenk technique; Green chemistry; chemoselective reaction; | 87% |
| Multi-step reaction with 2 steps 1: trichloroisocyanuric acid / dichloromethane / 1.5 h / 3 - 5 °C 2: potassium hydroxide / methanol / 1 h / 20 °C View Scheme | |
| With hydrogenchloride; oxygen In aq. phosphate buffer at 37℃; pH=7.8; | |
| With air In N,N-dimethyl-formamide at 100℃; for 24h; Schlenk technique; Green chemistry; |
- 22990-19-8
1-phenyl-1,2,3,4-tetrahydroisoquinoline
A
- 3297-72-1
1-phenylisoquinoline
B
- 52250-50-7
1-phenyl-3,4-dihydroisoquinoline
| Conditions | Yield |
|---|---|
| With potassium phosphate tribasic trihydrate; palladium on activated charcoal; oxygen In acetonitrile at 60℃; for 17h; Solvent; Temperature; Reagent/catalyst; | A n/a B 86% |
| With air In N,N-dimethyl-formamide at 100℃; for 24h; Temperature; Solvent; Concentration; Schlenk technique; Green chemistry; | A n/a B 83% |
| With sodium carbonate In ethyl acetate at 120℃; for 24h; Sealed tube; Green chemistry; Overall yield = 99 %; | A 22% B 77% |
A
- 3297-72-1
1-phenylisoquinoline
B
- 52250-50-7
1-phenyl-3,4-dihydroisoquinoline
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water; dimethyl sulfoxide at 125℃; for 2h; Inert atmosphere; | A 9% B 83% |
- 14157-05-2
1-(methylsulfanyl)-3,4-dihydroisoquinoline
- 98-80-6
phenylboronic acid
- 52250-50-7
1-phenyl-3,4-dihydroisoquinoline
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); copper(I) thiophene-2-carboxylate In tetrahydrofuran for 0.75h; Inert atmosphere; Reflux; | 78% |
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Specification
The 1-Phenyl-3,4-dihydroisoquinoline, with CAS registry number 52250-50-7, belongs to the following product category: Dihydroisoquinolines. It has the systematic name of 1-phenyl-3,4-dihydroisoquinoline. And the chemical formula of this chemical is C15H13N.
Physical properties of 1-Phenyl-3,4-dihydroisoquinoline: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.5; (4)ACD/LogD (pH 7.4): 3.69; (5)ACD/BCF (pH 5.5): 239.3; (6)ACD/BCF (pH 7.4): 376.19; (7)ACD/KOC (pH 5.5): 1540.64; (8)ACD/KOC (pH 7.4): 2422.01; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 12.36 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 67.08 cm3; (15)Molar Volume: 193.2 cm3; (16)Polarizability: 26.59×10-24cm3; (17)Surface Tension: 40.9 dyne/cm; (18)Enthalpy of Vaporization: 54.61 kJ/mol; (19)Vapour Pressure: 0.000408 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N\2=C(\c1c(cccc1)CC/2)c3ccccc3
(2)InChI: InChI=1/C15H13N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9H,10-11H2
(3)InChIKey: CTOQBSUYGFNMJX-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C15H13N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9H,10-11H2
(5)Std. InChIKey: CTOQBSUYGFNMJX-UHFFFAOYSA-N