6-メチル-2,3,4,9-テトラヒドロ-1H-カルバゾール-1-オン

6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

HCID 607984CAS 3449-48-7

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc2[nH]c3c(c2c1)CCCC3=O
InChIKey: ITWUGZSJDMBOPH-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: 6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
IUPAC: 6-methyl-2,3,4,9-tetrahydrocarbazol-1-one
現地名: 6-メチル-2,3,4,9-テトラヒドロ-1H-カルバゾール-1-オン
英語名: 6-Methyl-2,3,4,9-tetrahydro-carbazol-1-one
分子式: C13H13NO
分子量: 199.25

名称と別名

6-Methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one3449-48-7DTXSID80345906RefChem:104985DTXCID30296979886-164-16-methyl-2,3,4,9-tetrahydrocarbazol-1-oneMFCD002203616-methyl-3,4-dihydro-2H-carbazol-1(9H)-one1H-Carbazol-1-one, 2,3,4,9-tetrahydro-6-methyl-6-methyl-2,3,4,9-tetrahydro-4aH-carbazol-1-one6-Methyl-2,3,4,9-tetrahydro-carbazol-1-one

名称をさらに表示

6-メチル-2,3,4,9-テトラヒドロ-1H-カルバゾール-1-オンCarbazol-1(2H)-one, 3,4-dihydro-6-methyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-one6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one(SALTDATA: FREE)

6-methyl-1,2,3,4-tetrahydrocarbazol-1-oneCambridge id 5175307MLS000554948SCHEMBL4031072CHEMBL1391599HMS2329K12HMS5088K07ALBB-009247

データベース識別子

CAS: 3449-48-7
PubChem CID: 607984
DTXSID: DTXSID80345906
ChEMBL: CHEMBL1391599
EC Number: 886-164-1
Nikkaji: J2.347.243K

物性

構造計算による物性

XLogP: 2.8
極性表面積: 32.9 Å²
水素結合供与体数: 1
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: 195 · 195-196 °C
沸点: 396.7 · 396.7±11.0 °C(Predicted)
比重(密度): 1.233 · 1.233±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 15.31 · 15.31±0.20(Predicted)
外見: solid
InChI: 1S/C13H13NO/c1-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11/h5-7,14H,2-4H2,1H3
InChIKey: ITWUGZSJDMBOPH-UHFFFAOYSA-N
SMILES: CC1=CC=C(NC2=C3CCCC2=O)C3=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.