CAS 4375-14-8 Octahydro-1H-indole (HCID 107275)

基本情報

CAS: 4375-14-8
標準SMILES: C1CCC2NCCC2C1
InChIKey: PDELQDSYLBLPQO-UHFFFAOYSA-N
分子式: C8H15N
平均分子量: 125.21 g/mol
単同位体質量: 125.12044948

名称と識別子

優先名称: Octahydro-1H-indole
IUPAC: 2,3,3a,4,5,6,7,7a-octahydro-1H-indole
現地名: オクタヒドロ-1H-インドール
英語名: octahydro-1H-indole
分子式: C8H15N
分子量: 125.21

名称と別名

Octahydro-1H-indole4375-14-8EINECS 224-472-4DTXSID00871070RefChem:855818DTXCID00818743224-472-4Octahydroindole1H-Indole, octahydro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole7-Azabicyclo[4.3.0]nonaneMFCD00012080

名称をさらに表示

オクタヒドロ-1H-インドールPerhydro-1H-indole1H-Imidazole-4-carboxaldehyde,7-methyl-octahydro-1H-indole, Mixture of diastereomers

PerhydroindolePerhydroindole,c&tIndoline, hexahydro-Octahydro-1H-indole #Perindopril Impurity 124SCHEMBL8090SCHEMBL8091SCHEMBL30511

データベース識別子

CAS: 4375-14-8
PubChem CID: 107275
DTXSID: DTXSID00871070
EC Number: 224-472-4
Nikkaji: J205.753K

物性

構造計算による物性

XLogP: 1.6
極性表面積: 12 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: 9
形式電荷: 0
複雑度: 101

物理化学的性質

融点: 143 °C · 143°C
沸点: 222.71 °C · 222.71°C (rough estimate)
比重(密度): 0.9472 · 0.9472
屈折率: 1.4748 · 1.4748 (estimate)
貯蔵温度: 2 · 2-8°C, protect from light
外見: solid
InChI: 1S/C8H15N/c1-2-4-8-7(3-1)5-6-9-8/h7-9H,1-6H2
InChIKey: PDELQDSYLBLPQO-UHFFFAOYSA-N
SMILES: C1CCC2NCCC2C1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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 CategoriesFlam. Liq. 3 (50%)

安全データ

wgk: WGK 3
hs_code: 2933998090
risk_code: 36
safety_code: 26
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Octahydro-1H-indole is used as a reactant in the preparation of substituted pyrrolopyrimidinamines, particularly piperidinylamino pyrrolopyrimidines, as selective Janus kinase inhibitors for the treatment of autoimmune diseases and organ transplant rejection.