Decahydroisoquinoline (HCID 97812)

名称と識別子

優先名称: Decahydroisoquinoline
IUPAC: 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
現地名: デカヒドロイソキノリン
英語名: Decahydroisoquinoline
分子式: C9H17N
分子量: 139.24

名称と別名

Decahydroisoquinoline6329-61-9PerhydroisoquinolineIsoquinoline, decahydro-Perhydroisoquinoline,c&tEINECS 228-702-4NSC 43479RefChem:131168228-702-4NENLYAQPNATJSU-UHFFFAOYSA-NMFCD000120961,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

名称をさらに表示

デカヒドロイソキノリンペルヒドロイソキノリン3-アザビシクロ[4.4.0]デカン３アザビシクロ［４．４．０］デカンデカヒドロイソキノリン (cis-, trans-混合物, trans-優位)デカヒドロイソキノリン (cis-, trans-混合物, cis-優位)Perhydroisoquinoline 96%perhydroisoquinoline(PHIQ)Decahydroisoquinoline Decahydroisoquinoline ISO 9001：2015 REACHdecahydroisoQUINOLINE:perhydroisoQUINOLINE

CIS-DECAHYDROISOQUINOLINE2744-08-33-azabicyclo[4.4.0]decaneNSC43479decahydroiso-quinolinePerhydroisoquinoline, 96%SCHEMBL5159SCHEMBL14772

データベース識別子

CAS: 6329-61-9
PubChem CID: 97812
DTXSID: DTXSID80902755
EC Number: 228-702-4
Nikkaji: J206.930J

物性

構造計算による物性

XLogP: 2.2
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: 10
形式電荷: 0
複雑度: 111

実験および物理化学的性質

Kovats Retention Index1520；1560

物理化学的性質

融点: 180 °C · 180 °C
沸点: 211 · 211-214 °C(lit.)
比重(密度): 0.936 g/mL · 0.936 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.4904(lit.)
闪点: 175 °F · 175 °F
貯蔵温度: 2 · 2-8°C, protect from light
溶解性: soluble in Methanol
外見: clear liquid
酸解離定数(Pka): 11.84 · 11.84±0.20(Predicted)
色: Colorless to Light yellow to Light orange
InChI: InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2
InChIKey: NENLYAQPNATJSU-UHFFFAOYSA-N
SMILES: C1C2C(CCCC2)CCN1
CAS データベース: 6329 · 6329-61-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

安全データ

wgk: 3
hs_code: 2933.49.7000
risk_code: 36/37/38
化審法: (5)-6524
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36/37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用Perhydroisoquinoline has been used in the synthesis of nelfinavir mesylate.

一般的な説明Spectroscopic investigations of charge-transfer complexes of perhydroisoquinoline with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone, p-chloranil and 7,7′,8,8′-tetracyanoquinodimethane has been reported.