1,2,3,9-テトラヒドロ-9-メチル-3-メチレン-4H-カルバゾール-4-オン

1,2,3,9-Tetrahydro-9-methyl-3-methylene-4H-carbazol-4-one

HCID 11790505

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 99614-64-9
標準SMILES: C=C1CCc2c(c3ccccc3n2C)C1=O
InChIKey: AGQJDIDJKSFVTC-UHFFFAOYSA-N
分子式: C14H13NO
平均分子量: 211.26 g/mol
単同位体質量: 211.09971404

名称と識別子

優先名称: 1,2,3,9-Tetrahydro-9-methyl-3-methylene-4H-carbazol-4-one
IUPAC: 9-methyl-3-methylidene-1,2-dihydrocarbazol-4-one
現地名: 1,2,3,9-テトラヒドロ-9-メチル-3-メチレン-4H-カルバゾール-4-オン
英語名: 1,2,3,9-Tetrahydro-9-methtyl-3-methylene-4H-carbazol-4-one
分子式: C14H13NO
分子量: 211.26

名称と別名

99614-64-91,2,3,9-Tetrahydro-9-methyl-3-methylene-4H-carbazol-4-one9-Methyl-3-methylene-1,2,3,9-tetrahydro-4H-carbazol-4-oneUNII-098F00IT8F4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-methylene-098F00IT8FDTXSID80244167Ondansetron hydrochloride dihydrate specified impurity D [EP]ONDANSETRON HYDROCHLORIDE DIHYDRATE IMPURITY D [EP IMPURITY]ONDANSETRON HYDROCHLORIDE DIHYDRATE IMPURITY D (EP IMPURITY)RefChem:71381DTXCID80166658

名称をさらに表示

1,2,3,9-テトラヒドロ-9-メチル-3-メチレン-4H-カルバゾール-4-オンONDANSETRON RELATED COMPOUND D (1,2,3,9-TETRAHYDRO-9-METHYL-3-METHYLENE-4H-CARBAZOL-4-ONE)9-メチル-3-メチレン-1,2,3,9-テトラヒドロ-4H-カルバゾール-4-オンONDANSETRON EP IMP DOndansetron impurity D (PhEur)Ondanserton Related Compound-DOndansetron USP Related Compound DOndansetron Related Compound D (USP)Ondansetron EP Impurity D (USP RC D)Ondansetron HCl EP IMpurity-D (USP RC D)3,9-dimethyl-2,3-dihydro-1H-carbazol-4-one

Ondansetron hydrochloride dihydrate specified impurity D9-Methyl-3-methylene-2,3-dihydro-1H-carbazol-4(9H)-oneOndansetron EP Impurity D9-methyl-3-methylidene-1,2-dihydrocarbazol-4-oneMFCD08063682Ondansetron Impurity DOndansetron impurity D CRSSCHEMBL3549753

データベース識別子

CAS: 99614-64-9
PubChem CID: 11790505
DTXSID: DTXSID80244167
UNII: 098F00IT8F
EC Number: 641-930-2
Nikkaji: J885.805E

物性

構造計算による物性

XLogP: 2.7
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: 16
形式電荷: 0
複雑度: 336

物理化学的性質

沸点: 394 ℃ · 394℃
比重(密度): 1.18 · 1.18
闪点: 192 ℃ · 192℃
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: solid
BRN: 7920329 · 7920329
主な用途: 医薬品（低分子化合物）
InChI: 1S/C14H13NO/c1-9-7-8-12-13(14(9)16)10-5-3-4-6-11(10)15(12)2/h3-6H,1,7-8H2,2H3
InChIKey: AGQJDIDJKSFVTC-UHFFFAOYSA-N
SMILES: Cn1c2CCC(=C)C(=O)c2c3ccccc13

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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 (97.5%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25-43
hazard_code: T
safety_code: 36/37-45
Hazard Classifications: Acute Tox. 3 OralSkin Sens. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects