ChemicalBook CAS DataBase List 27387-31-1

27387-31-1

Name	1,2,3,4-Tetrahydro-9-methylcarbazol-4-one
CAS	27387-31-1
EINECS(EC#)	608-096-1
Molecular Formula	C13H13NO
MDL Number	MFCD00173748
Molecular Weight	199.25
MOL File	27387-31-1.mol

Synonyms

1,2,3,4-TETRAHYDRO-9METHYL-4H-CARBAZOLE-4-ONE 1,2,3,4-Tetrahydro-9-methylcarbazol-4-one 1,2,3,9-TETRAHYDRO-4-OXO-CARBAZOLE 1,2,3,9-TETRAHYDRO-9-METHYL-4H-CARBAZOL-4-ONE 1,2,3,9-TETRAHYDRO-9-METHYL-4H-CARBAZOLE-4-ONE 1,2,3,9-TETRAHYDRO-9-METHYL CARBAZOLE-4-ONE 9-METHYL-1,2,3,4-TETRAHYDRO-4-OXOCARBAZOLE 9-METHYL-1,2.3,4-TETRAHYDRO-4-OXOCARBAZOLE-4-ONE 9-METHYL-1,2,3,9-TETRAHYDRO-4H-CARBAZOL-4-ONE 9-METHYL-1,2,3,9-TETRAHYDRO-CARBAZOL-4-ONE 9-METHYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-4-ONE 1,2,3,9-Tetrahydro-9-Methyl-4H-Carbazole-4-One99% N-Methylcarbazolone 1,2,3,9-Tetrahydro-9-Methyl-4H 1,2,3,4-TETRAHYDRO-9-METHCARBAZOL-4-ONE 1,2,3,9-Tetrahydro-4H-9-methyl-carbazole-4-one N-METHYL-4-OXO-1,2,3,4-TETRAHYDROCARBAZOLE 1,2,3,4-tetrahydro-4-oxocarbazolt 1,2,3,9-TETRAHYDRO-9-METHYL-4H-CARBAZOL-4-ONEONDANSETRON

Chemical Properties

Melting point	199.0 to 203.0 °C
Boiling point	383.5±11.0 °C(Predicted)
density	1.21±0.1 g/cm3(Predicted)
storage temp.	Keep in dark place,Sealed in dry,Room Temperature
solubility	Chloroform (Slightly), Methanol (Slightly, Heated, Sonicated)
form	neat
color	White to Light yellow
BRN	153862
Major Application	pharmaceutical (small molecule)
InChI	InChI=1S/C13H13NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6H,4,7-8H2,1H3
InChIKey	HHJUJCWZKJMCLC-UHFFFAOYSA-N
SMILES	N1(C)C2=C(C=CC=C2)C2=C1CCCC2=O
CAS DataBase Reference	27387-31-1(CAS DataBase Reference)

Safety Data

Symbol(GHS)	GHS06
Signal word	Danger
Hazard statements	H301-H412
Precautionary statements	P264-P270-P273-P301+P310-P405-P501
Hazard Codes	Xi
Risk Statements	R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S22:Do not breathe dust . S24/25:Avoid contact with skin and eyes . less more
RIDADR	UN 2811 6.1 / PGIII
WGK Germany	WGK 3
HS Code	2933998090
Storage Class	6.1C - Combustible acute toxic Cat.3 toxic compounds or compounds which causing chronic effects
Hazard Classifications	Acute Tox. 3 Oral Aquatic Chronic 3

Raw materials And Preparation Products

Hazard Information

Chemical Properties

1,2,3,4-Tetrahydro-9-methylcarbazol-4-one is Off-White Solid

Uses

1,2,3,4-Tetrahydro-9-methylcarbazol-4-one is used in the preparation of 5-HT3 modulators useful in the treatment and prevention of 5-HT3 receptor-mediated diseases. 1,2,3,4-Tetrahydro-9-methylcarbazol-4-one is an impurity of Ondansetron (O655000).

Synthesis

15128-52-6

4637-24-5

1,2,3,4-Tetrahydro-9-methylcarbazol-4-one

27387-31-1

The reaction was carried out in N,N-dimethylformamide (5.0 mL) at reflux for 1.0 h with 2,3-dihydro-1H-carbazol-4(9H)-one (1.0 mmol) and N,N-dimethylformamide dimethyl acetal (10 mmol). After completion of the reaction, the mixture was cooled to room temperature and extracted with ethyl acetate (2 x 25 mL). The organic layer was separated and washed with saturated brine solution and subsequently dried over anhydrous Na2SO4. The solvent was removed by concentration under reduced pressure and the resulting solid was recrystallized from ethanol to give white acicular crystals in 71% yield, melting point 188-190 °C. IR (cm-1 ): 1695 (C=O). 1H NMR (400 MHz, CDCl3) δ: 2.24-2.27 (t, 2H, CH2, J = 6.28 Hz), 2.56-2.59 (t, 2H, CH2, J = 6.0 Hz), 2.56-2.59 (t, 2H, CH2, J = 6.0 Hz). CH2, J = 6.0 Hz), 2.91-2.94 (t, 2H, CH2, J = 6.21 Hz), 3.70 (s, 3H, NCH3), 7.27-7.30 (m, 3H, Ph), 8.24-8.26 (m, 1H, Ph). Calculated elemental analysis (C13H13NO): C, 78.36; H, 6.58; N, 7.03%. Measured values: C, 78.29; H, 6.49; N, 6.92%.

References

[1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2014, vol. 53B, # 12, p. 1606 - 1610
[2] Journal of Molecular Structure, 2014, vol. 1080, p. 137 - 144
[3] Russian Chemical Bulletin, 2005, vol. 54, # 8, p. 1887 - 1891

Spectrum Detail

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