(2E,4E,6E,8E)-3,7-ジメチル-9-(2,6,6-トリメチル-3-オキソシクロヘキサ-1-エン-1-イル)ノナ-2,4,6,8-テトラエン酸

4-Oxoretinoic acid

HCID 6437063
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基本情報

CAS
38030-57-8
標準SMILES
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1=O
InChIKey
GGCUJPCCTQNTJF-FRCNGJHJSA-N
分子式
C20H26O3
平均分子量
314.4 g/mol
単同位体質量
314.18819469

名称と識別子

優先名称
4-Oxoretinoic acid
IUPAC
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
現地名
(2E,4E,6E,8E)-3,7-ジメチル-9-(2,6,6-トリメチル-3-オキソシクロヘキサ-1-エン-1-イル)ノナ-2,4,6,8-テトラエン酸
英語名
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid
分子式
C20H26O3
分子量
314.42

名称と別名

4-Oxoretinoic acid38030-57-84-Ketoretinoic acidall-trans-4-Oxo-retinoic acidRetinoic acid, 4-oxo-(2E,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYL-3-OXO-1-CYCLOHEXENYL)NONA-2,4,6,8-TETRAENOIC ACIDCJN45G18UADTXSID20865895RefChem:100289DTXCID301333643all-trans-4-oxoretinoic acidall-trans 4-Keto Retinoic Acid
名称をさらに表示
(2E,4E,6E,8E)-3,7-ジメチル-9-(2,6,6-トリメチル-3-オキソシクロヘキサ-1-エン-1-イル)ノナ-2,4,6,8-テトラエン酸Ro 11-4824Tretinoin Impurity 7Retinoic acid ImpuritiesH
4-Oxo-all-trans-retinoic acid4-Oxotretinoin4-oxo-Retinoic acid4-Oxo-atRARo 12-48244-keto-Retinoic acid4-oxo Isotretinoin(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

データベース識別子

CAS
38030-57-8
PubChem CID
6437063
DTXSID
DTXSID20865895
ChEMBL
CHEMBL104049
ChEBI
CHEBI:80656
UNII
CJN45G18UA
EC Number
996-032-6
Nikkaji
J362.532J

物性

構造計算による物性

XLogP
4.8
極性表面積
54.4 Ų
水素結合供与体数
1
水素結合受容体数
3
回転可能結合数
5
重原子数
23

実験および物理化学的性質

Physical DescriptionSolid

物理化学的性質

融点
175 · 175-179 °C
沸点
509.9 · 509.9±29.0 °C(Predicted)
比重(密度)
1.07 · 1.070±0.06 g/cm3(Predicted)
貯蔵温度
-20 °C · Amber Vial, -20°C Freezer, Under Inert Atmosphere
溶解性
クロロホルム（微量）、メタノール（微量）
外見
個体

化学的性質

化学的特性Orange Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H360D (50%): May damage the unborn child [Danger Reproductive toxicity]；H361fd (50%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity]

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 2 reports by companies from 2 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 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)；Repr. 1B (50%)；Repr. 2 (50%)

安全データ

wgk
WGK 3
Hazard Classifications
Repr. 2
ストレージクラス
11 - Combustible Solids

化学と産業

薬理情報

Tissue LocationsKidney；Liver
Cellular LocationsCytoplasm；Extracellular；Membrane；Nucleus
Metabolite PathwaysRetinol Metabolism；Vitamin A Deficiency

応用分野

使用A metabolite of all-trans-Retinoic Acid, a ligand for both the retinoic acid receptor (RAR) and the retinoid X receptor (RXR).

サプライヤー60 社

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]

補足説明

定義ChEBI: A retinoid that consists of all-trans-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring.

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