CAS 62803-47-8 6-Hydroxy-1-indanone (HCID 7020659)

基本情報

CAS: 62803-47-8
標準SMILES: O=C1CCc2ccc(O)cc21
InChIKey: MOANRQDXNNXOLW-UHFFFAOYSA-N
分子式: C9H8O2
平均分子量: 148.16 g/mol
単同位体質量: 148.0524295

名称と識別子

優先名称: 6-Hydroxy-1-indanone
IUPAC: 6-hydroxy-2,3-dihydroinden-1-one
現地名: 6-ヒドロキシ-1-インダノン
英語名: 6-Hydroxy-1-indanone
分子式: C9H8O2
分子量: 148.16

名称と別名

6-Hydroxy-1-indanone62803-47-86-hydroxyindan-1-oneDTXSID80427271RefChem:543339DTXCID50378105613-084-46-Hydroxy-2,3-dihydro-1H-inden-1-one6-hydroxy-2,3-dihydroinden-1-oneMFCD005135306-hydroxyindanone1H-Inden-1-one, 2,3-dihydro-6-hydroxy-

名称をさらに表示

6-ヒドロキシ-1-インダノン6-ヒドロキシ-2,3-ジヒドロ-1H-インデン-1-オン6-ヒドロキシインダン-1-オン6-Hydroxy-1-Indenone6-Hydroxy-1-indanone>6-Hydroxyindan-1-one 98%6-HYDROXY-1-INDANONE 99%2,3-Dihydro-6-hydroxy-1H-inden-1-one6-Hydrocy-2,3-Dihydro-1H-Inden-1-One

CHEMBL5178477SCHEMBL288806-Hydroxy-1-indanone, 97%SCHEMBL5546838SCHEMBL6198766SCHEMBL30137886MOANRQDXNNXOLW-UHFFFAOYSA-NBDBM50591349

データベース識別子

CAS: 62803-47-8
PubChem CID: 7020659
DTXSID: DTXSID80427271
ChEMBL: CHEMBL5178477
EC Number: 613-084-4
Nikkaji: J741.162F

物性

構造計算による物性

XLogP: 1.3
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 176

物理化学的性質

融点: 154 · 154-158 °C (lit.)
沸点: 329 · 329.0±31.0 °C(Predicted)
比重(密度): 1.305 · 1.305±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 9.45 · 9.45±0.20(Predicted)
色: Light yellow to Amber to Dark green
InChI: 1S/C9H8O2/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5,10H,2,4H2
InChIKey: MOANRQDXNNXOLW-UHFFFAOYSA-N
SMILES: Oc1ccc2CCC(=O)c2c1
CAS データベース: 62803 · 62803-47-8(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, 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. 4 (97.7%)

安全データ

wgk: 2
hs_code: 29145090
risk_code: 22-36/38-43
hazard_code: Xn
safety_code: 26-36/37
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用6-Hydroxy-1-indanone can be used in the synthesis of tetracyclic ketones intermediates during the total syntheses of (±)-frondosin C and (±)-8-epi-frondosin C. It can also be used in the synthesis of 1,4-dihydroindeno[1,2-c]pyrazoles, which can act like potent CHK-1 inhibitors, thereby inhibiting the growth of cancer cells.