4-Oxoretinoic acid

HCID 6437063CAS 38030-57-8
부분 구조 검색유사 구조 찾기

기본 정보

표준 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
분자식
C20H26O3
평균 분자량
314.4 g/mol
단동위원소 질량
314.18819469

이름 및 식별자

우선 이름
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
영어명
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid
분자식
C20H26O3
분자량
314.42

이름 및 동의어

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
이름 더 보기
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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
4.8
극성 표면적
54.4 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
5
무거운 원자 수
23

실험 및 물리화학적 성질

Physical DescriptionSolid

물리화학적 성질

녹는점
175 · 175-179 °C
끓는 점
509.9 · 509.9±29.0 °C(Predicted)
밀도
1.07 · 1.070±0.06 g/cm3(Predicted)
저장 조건
-20 °C · Amber Vial, -20°C Freezer, Under Inert Atmosphere
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
고체

화학적 성질

Orange Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)；Repr. 1B (50%)；Repr. 2 (50%)

안전 데이터

wgk
WGK 3
Hazard Classifications
Repr. 2
스토리지 클래스
11 - Combustible Solids

화학 및 산업

약리 정보

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

응용 분야

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

공급사50 곳

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]

추가 설명

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

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