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Cas Database |
| Name |
1,3,3-Trimethylindolino-6'-(1-piperidinyl)spironaphthoxazine |
EINECS | N/A |
| CAS No. | 114747-45-4 | Density | 1.22 g/cm3; |
| PSA | 28.07000 | LogP | 5.61430 |
| Solubility | N/A | Melting Point |
228-230 °C |
| Formula | C27H29N3O | Boiling Point | 637.2 °C at 760 mmHg |
| Molecular Weight | 411.547 | Flash Point | 339.2 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,3,3-Trimethylindolino-6'-(1-piperidinyl)spironaphthoxazine;Technocolor Purple 3; |
Article Data | 7 |
1,3,3-Trimethylindolino-6'-(1-piperidinyl)spironaphthoxazine Synthetic route
- 110-89-4
piperidine
- 118-12-7
1,3,3-Trimethyl-2-methyleneindoline
- 131-91-9
1-Nitroso-2-naphthol
- 114747-45-4
6'-piperidine-1,3,3-trimethylspiro(indoline-2,3'[3H]naphth[2,1-b][1,4]oxazine)
| Conditions | Yield |
|---|---|
| Stage #1: 1-Nitroso-2-naphthol With zinc(II) chloride In tetrahydrofuran; water at 20℃; for 0.333333h; Stage #2: piperidine In ethanol for 2h; Michael addition; Reflux; Stage #3: 1,3,3-Trimethyl-2-methyleneindoline With sodium sulfate In ethanol for 20h; Reflux; Inert atmosphere; | 68% |
- 118-12-7
1,3,3-Trimethyl-2-methyleneindoline
- 149140-04-5
1-Nitroso-4-piperidin-1-yl-naphthalen-2-ol
- 114747-45-4
6'-piperidine-1,3,3-trimethylspiro(indoline-2,3'[3H]naphth[2,1-b][1,4]oxazine)
| Conditions | Yield |
|---|---|
| In 1,4-dioxane Heating; | 30% |
| In Trichloroethylene for 3.5h; Heating; |
- 110-89-4
piperidine
- 118-12-7
1,3,3-Trimethyl-2-methyleneindoline
- 1198-27-2
1-aminonaphthalene-2-ol hydrochloride
- 114747-45-4
6'-piperidine-1,3,3-trimethylspiro(indoline-2,3'[3H]naphth[2,1-b][1,4]oxazine)
| Conditions | Yield |
|---|---|
| With dimethyl sulfoxide; triethylamine In methanol at 40℃; for 20h; | 13% |
- 114747-45-4
6'-piperidine-1,3,3-trimethylspiro(indoline-2,3'[3H]naphth[2,1-b][1,4]oxazine)
| Conditions | Yield |
|---|---|
| With Camphorquinone In toluene Rate constant; also without CQ; |
- 114747-45-4
6'-piperidine-1,3,3-trimethylspiro(indoline-2,3'[3H]naphth[2,1-b][1,4]oxazine)
| Conditions | Yield |
|---|---|
| In solid matrix Rate constant; Ambient temperature; dark; |
- 114747-45-4
6'-piperidine-1,3,3-trimethylspiro(indoline-2,3'[3H]naphth[2,1-b][1,4]oxazine)
| Conditions | Yield |
|---|---|
| In cyclohexane Activation energy; Kinetics; Quantum yield; Further Variations:; Solvents; UV-irradiation; |
- 110-89-4
piperidine
- 114747-45-4
6'-piperidine-1,3,3-trimethylspiro(indoline-2,3'[3H]naphth[2,1-b][1,4]oxazine)
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: trichloroethene / 0.5 h / Heating 2: trichloroethene / 3.5 h / Heating View Scheme |
- 5418-63-3
1,2,3,3-tetramethyl-3H-indolium iodide
- 114747-45-4
6'-piperidine-1,3,3-trimethylspiro(indoline-2,3'[3H]naphth[2,1-b][1,4]oxazine)
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaOH / 20 °C 2: trichloroethene / 3.5 h / Heating View Scheme |
- 131-91-9
1-Nitroso-2-naphthol
- 114747-45-4
6'-piperidine-1,3,3-trimethylspiro(indoline-2,3'[3H]naphth[2,1-b][1,4]oxazine)
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: trichloroethene / 0.5 h / Heating 2: trichloroethene / 3.5 h / Heating View Scheme |
- 110-89-4
piperidine
- 114747-45-4
6'-piperidine-1,3,3-trimethylspiro(indoline-2,3'[3H]naphth[2,1-b][1,4]oxazine)
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 55 percent / H2O / Ambient temperature 2: 8 percent / NH2OH*HCl / ethanol / Ambient temperature 3: 30 percent / dioxane / Heating View Scheme | |
| Multi-step reaction with 2 steps 1: methanol / Heating 2: 30 percent / dioxane / Heating View Scheme |
1,3,3-Trimethylindolino-6'-(1-piperidinyl)spironaphthoxazine Specification
The 1,3,3-Trimethylindolino-6'-(1-piperidinyl)spironaphthoxazine, with the CAS registry number 114747-45-4, is also known as 1,3-Dihydro-1,3,3-trimethyl-6'-(1-piperidinyl)spiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine] and Technocolor Purple 3. This chemical's molecular formula is C27H29N3O and molecular weight is 411.54. What's more, its IUPAC name is 1',3',3'-Trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] and systematic name is called 1,3,3-Trimethyl-6'-piperidin-1-yl-1,3-dihydrospiro[indole-2,3'-naphtho[2,1-b][1,4]oxazine]. Classification code of 1,3,3-Trimethylindolino-6'-(1-piperidinyl)spironaphthoxazine is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].
Physical properties about this chemical are: (1) ACD/LogP: 5.16; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 4.16; (4) ACD/LogD (pH 7.4): 5.11; (5) ACD/BCF (pH 5.5): 493.97; (6) ACD/BCF (pH 7.4): 4380.96; (7) ACD/KOC (pH 5.5): 1537.83; (8) ACD/KOC (pH 7.4): 13638.95; (9) #H bond acceptors: 4; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 28.07 Å2; (13) Index of Refraction: 1.661; (14) Molar Refractivity: 124.55 cm3; (15) Molar Volume: 336.7 cm3; (16) Surface Tension: 47.1 dyne/cm; (17) Density: 1.22 g/cm3; (18) Flash Point: 339.2 °C; (19) Enthalpy of Vaporization: 94.13 kJ/mol; (20) Boiling Point: 637.2 °C at 760 mmHg; (21) Vapour Pressure: 3.89E-16 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC1(C2=CC=CC=C2N(C13C=NC4=C(O3)C=C(C5=CC=CC=C54)N6CCCCC6)C)C
(2) InChI: InChI=1S/C27H29N3O/c1-26(2)21-13-7-8-14-22(21)29(3)27(26)18-28-25-20-12-
6-5-11-19(20)23(17-24(25)31-27)30-15-9-4-10-16-30/h5-8,11-14,17-18H,4,
9-10,15-16H2,1-3H3
(3) InChIKey: YAWJWXXKKHOMQT-UHFFFAOYSA-N
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