1,2,3,4-テトラヒドロ-9-メチルカルバゾール-4-オン

9-Methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one

HCID 598875

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 27387-31-1
標準SMILES: Cn1c2c(c3ccccc31)C(=O)CCC2
InChIKey: HHJUJCWZKJMCLC-UHFFFAOYSA-N
分子式: C13H13NO
平均分子量: 199.25 g/mol
単同位体質量: 199.09971404

名称と識別子

優先名称: 9-Methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one
IUPAC: 9-methyl-2,3-dihydro-1H-carbazol-4-one
現地名: 1,2,3,4-テトラヒドロ-9-メチルカルバゾール-4-オン
英語名: 1,2,3,4-Tetrahydro-9-methylcarbazol-4-one
分子式: C13H13NO
分子量: 199.25

名称と別名

27387-31-19-Methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one9-Methyl-2,3,4,9-tetrahydro-1H-carbazol-4-one1,2,3,9-TETRAHYDRO-9-METHYL-4H-CARBAZOL-4-ONE4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-267IW42T7ZDTXSID30181811Ondansetron hydrochloride dihydrate specified impurity C [EP]ONDANSETRON HYDROCHLORIDE DIHYDRATE IMPURITY C [EP IMPURITY]ONDANSETRON HYDROCHLORIDE DIHYDRATE IMPURITY C (EP IMPURITY)RefChem:549430DTXCID70104302

名称をさらに表示

1,2,3,4-テトラヒドロ-9-メチルカルバゾール-4-オン1,2,3,4-テトラヒドロ-9-メチル-4-オキソカルバゾール1,2,3,9-テトラヒドロ-9-メチル-4H-カルバゾール-4-オン9-メチル-2,3,4,9-テトラヒドロ-1H-カルバゾール-4-オンOndansetron Related Compound C (1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one)N-MethylcarbazoloneONDANSETRON EP IMP COndansetron Impurity C1,2,3,9-Tetrahydro-9-Methyl-4HOndansetron Related CoMpound COndansetron impurity C (PhEur)1,2,3,4-tetrahydro-4-oxocarbazolt1,2,3,9-TETRAHYDRO-4-OXO-CARBAZOLEOndansetron USP Related Compound C

Ondansetron hydrochloride dihydrate specified impurity C608-096-11,2,3,9-TETRAHYDRO-9-METHYL-4H-CARBAZOLE-4-ONE1,2,3,4-Tetrahydro-9-methylcarbazol-4-one9-methyl-2,3-dihydro-1H-carbazol-4-oneOndansetron EP Impurity CMFCD00173748Maybridge1_001957

データベース識別子

CAS: 27387-31-1
PubChem CID: 598875
DTXSID: DTXSID30181811
UNII: 267IW42T7Z
EC Number: 608-096-1
Nikkaji: J885.804G

物性

構造計算による物性

XLogP: 2.1
極性表面積: 22 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 15
形式電荷: 0
複雑度: 276

物理化学的性質

融点: 199 to · 199.0 to 203.0 °C
沸点: 383.5 · 383.5±11.0 °C(Predicted)
比重(密度): 1.21 · 1.21±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), Methanol (Slightly, Heated, Sonicated)
外見: solid
色: White to Light yellow
BRN: 153862 · 153862
主な用途: 医薬品（低分子化合物）
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 データベース: 27387 · 27387-31-1(CAS DataBase Reference)

化学的性質

化学的特性1,2,3,4-Tetrahydro-9-methylcarbazol-4-one is Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.

Danger

H301 (93%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (93%)

安全データ

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933998090
risk_code: 36/37/38-52/53-25
hazard_code: Xi,T
safety_code: 22-24/25-61-45
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用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).