CAS No.33985-71-6,2,3,6,7-Tetrahydro-1H,5H-benzo[ij]quinolizine-9-carboxaldehyde Suppliers

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Basic Information

Molecular Structure:
CAS No.:	33985-71-6
Name:	2,3,6,7-Tetrahydro-1H,5H-benzo[ij]quinolizine-9-carboxaldehyde
Article Data:	25

Formula:	C₁₃H₁₅NO
Molecular Weight:	201.268
Synonyms:	2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carbaldehyde;9-Formyl-2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizine;9-Formyljulolidine;9-Julolidinal;9-Julolidinecarboxaldehyde;9-Julolidinylcarboxaldehyde;NSC159999;
Density:	1.18 g/cm³
Melting Point:	83 °C
Boiling Point:	404.8 °C at 760 mmHg
Flash Point:	173.5 °C
PSA:	20.31000
LogP:	2.26290

Synthetic route

: N-[(1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-9-yl)methylene]-N-methylmethanaminium tetrafluoroborate

: 33985-71-6
9-julolidinecarboxaldehyde

Conditions

Conditions	Yield
With sodium hydroxide In methanol; water pH=Ca. 8 - 9;	98%

: 479-59-4
julolidine

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: 33985-71-6
9-julolidinecarboxaldehyde

Conditions

Conditions	Yield
Stage #1: N,N-dimethyl-formamide With trichlorophosphate at 20℃; for 0.5h; Vilsmeier-Haack Formylation; Inert atmosphere; Stage #2: julolidine at 90℃; for 4.5h; Vilsmeier-Haack Formylation; Inert atmosphere;	94%
Stage #1: N,N-dimethyl-formamide With trichlorophosphate at 2℃; for 0.5h; Stage #2: julolidine at 90℃; for 4h;	93%
With trichlorophosphate Vilsmeier reaction;	92%

: 479-59-4
julolidine

: 33985-71-6
9-julolidinecarboxaldehyde

Conditions

Conditions	Yield
Stage #1: N,N-dimethyl-formamide With trichlorophosphate at 0℃; for 1.25h; Stage #2: julolidine for 1.16667h; Vilsmeier Formylation;	91%

: 479-59-4
julolidine

: 93-61-8
N-methyl-N-phenylformamide

: 33985-71-6
9-julolidinecarboxaldehyde

Conditions

Conditions	Yield
With diethyl ether; trichlorophosphate

: 83646-41-7
1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline hydrobromide

: 33985-71-6
9-julolidinecarboxaldehyde

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: trichlorophosphate / 0.75 h / 0 °C 1.2: 0 - 40 °C 2.1: sodium hydroxide / water; methanol / pH Ca. 8 - 9 View Scheme

: 504-29-0
2-aminopyridine

: 33985-71-6
9-julolidinecarboxaldehyde

: 119072-55-8, 7188-38-7
tert-butylisonitrile

: N-(tert-butyl)-2-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)imidazo[1,2-a]pyridin-3-amine

Conditions

Conditions	Yield
With chloroacetic acid In methanol at 100℃; for 1h; Sealed tube;	98%

...Expand

: 33985-71-6
9-julolidinecarboxaldehyde

: 5217-47-0
N,N'-diethyl-2-thiobarbituric acid

: julolidinyl-n-N,N'-diethylthiobarbituric acid

Conditions

Conditions	Yield
In ethanol for 6h; Ambient temperature;	97%

: 33985-71-6
9-julolidinecarboxaldehyde

: 2-(4-methylthiazol-2(5H)-ylidene)malononitrile

: 2-{4-methyl-5-[(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1.ij]quinolin-9-yl)methylene]thiazol-2(5H)-ylidene}malononitrile

Conditions

Conditions	Yield
With acetic anhydride at 90℃; for 8h; Knoevenagel Condensation;	97%

: 33985-71-6
9-julolidinecarboxaldehyde

: 2-(4-phenyl-5H-thiazol-2-ylidene)malononitrile

: (Z)-2-{5-[(1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-9-yl)methylene]-4-phenylthiazol-2(5H)-ylidene}malononitrile

Conditions

Conditions	Yield
With acetic anhydride at 90℃; for 8h; Knoevenagel Condensation;	97%

: 33985-71-6
9-julolidinecarboxaldehyde

: 6,7,13-trimethyl-4,5,8,9-tetrahydroisoquinolino[1,2-a]pyrido[1,2-k][2,9]phenanthroline-3,10-diium trifluoromethanesulfonate

: (rac)-(E)-13-(2-(1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-9-yl)vinyl)-6,7-dimethyl-4,5,8,9-tetrahydroisoquinolino[1,2-a]pyrido[1,2-k][2,9]phenanthroline-3,10-diium trifluoromethanesulfonate

Conditions

Conditions	Yield
With pyrrolidine In methanol at 20℃; for 4h; Knoevenagel Condensation; Darkness; Schlenk technique; Inert atmosphere;	97%

Raw Materials

68-12-2

479-59-4

93-61-8

Downstream Products

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Specification

The cas register number of 9-Julolidinecarboxaldehyde is 33985-71-6. It also can be called as 2,3,6,7-Tetrahydro-1H,5H-benzo[ij]quinolizine-9-carboxaldehyde and the Systematic name about this chemical is 2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carbaldehyde.

Physical properties about 9-Julolidinecarboxaldehyde are: (1)ACD/LogP: 2.74; (2)ACD/LogD (pH 5.5): 2.74; (3)ACD/LogD (pH 7.4): 2.74; (4)ACD/BCF (pH 5.5): 70.8; (5)ACD/BCF (pH 7.4): 71.1; (6)ACD/KOC (pH 5.5): 733.35; (7)ACD/KOC (pH 7.4): 736.53; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 20.31Å²; (11)Index of Refraction: 1.614; (12)Molar Refractivity: 59.28 cm³; (13)Molar Volume: 169.9 cm³; (14)Polarizability: 23.5x10^-24cm³; (15)Surface Tension: 51.3 dyne/cm; (16)Enthalpy of Vaporization: 65.63 kJ/mol; (17)Boiling Point: 404.8 °C at 760 mmHg; (18)Vapour Pressure: 9.2E-07 mmHg at 25°C.

Uses of 9-Julolidinecarboxaldehyde: it can be used to produce (E)-3-(9-julolidinyl)-1-phenyl-2-propen-1-one with 1-phenyl-ethanone at temperature of 20 ℃. This reaction is a kind of Condensation. It will need reagent NaOH and H₂O with reaction time of 20 hours. The yield is about 61.5%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cc3c2c(c1)CCCN2CCC3
(2)InChI: InChI=1/C13H15NO/c15-9-10-7-11-3-1-5-14-6-2-4-12(8-10)13(11)14/h7-9H,1-6H2
(3)InChIKey: XIIVBURSIWWDEO-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C13H15NO/c15-9-10-7-11-3-1-5-14-6-2-4-12(8-10)13(11)14/h7-9H,1-6H2
(5)Std. InChIKey: XIIVBURSIWWDEO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	5600ug/kg (5.6mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08343,