Adapalene methyl ester

HCID 10526466

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 106685-41-0
표준 SMILES: COC(=O)c1ccc2cc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: PGXNMQBGOVUZNC-UHFFFAOYSA-N
분자식: C29H30O3
평균 분자량: 426.5 g/mol
단동위원소 질량: 426.21949482

이름 및 식별자

우선 이름: Adapalene methyl ester
IUPAC: methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
영어명: Mehtyl 6-[3-(1-adamanty)-4-methoxy phenyl]-2-naphthoate
분자식: C29H30O3
분자량: 426.55

이름 및 동의어

106685-41-0Methyl 6-(3-(adamantan-1-yl)-4-methoxyphenyl)-2-naphthoateAdapalene Methyl EsterMethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthoatemethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylateW05XV3TPP3DTXSID00441277Methyl 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylatemethyl 6-(3-(1-adamantyl)-4-methoxyphenyl)-2-naphthoateMethyl 6-(4-methoxy-3-tricyclo(3.3.1.13,7)dec-1-ylphenyl)-2-naphthalenecarboxylate2-NAPHTHALENECARBOXYLIC ACID, 6-(4-METHOXY-3-TRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YLPHENYL)-, METHYL ESTER2-Naphthalenecarboxylic acid, 6-(4-methoxy-3-tricyclo(3.3.1.13,7)dec-1-ylphenyl)-, methyl ester

이름 더 보기

Adap-int CAdapalene FADAPALENE RC BMehtyl 6-[3-(1-adamaAdapalene IMpurity EAdapalene Impurity 5Adapalene Impurity 6

METHYL 6-(4-METHOXY-3-TRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YLPHENYL)-2-NAPHTHALENECARBOXYLATEmethyl 6-(3-(1-adamantyl)-4-methoxyphenyl)naphthalene-2-carboxylateRefChem:552952DTXCID60392099808-698-6Mehtyl 6-[3-(1-adamanty)-4-methoxy phenyl]-2-naphthoateMFCD08063923C29H30O3

데이터베이스 식별자

CAS: 106685-41-0
PubChem CID: 10526466
DTXSID: DTXSID00441277
UNII: W05XV3TPP3
EC Number: 808-698-6
Nikkaji: J3.522.343F

물성

구조 계산 물성

XLogP: 8
극성 표면적: 35.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 32
형식 전하: 0
복잡도: 659

물리화학적 성질

녹는점: 223 · 223-225°C
끓는 점: 589.6 · 589.6±50.0 °C(Predicted)
밀도: 1.185 · 1.185±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨)
물리적 상태: solid
색상: 흰색에서 황백색까지
주요 응용: 의약품(소분자)
InChI: 1S/C29H30O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20H,9-11,15-17H2,1-2H3
InChIKey: PGXNMQBGOVUZNC-UHFFFAOYSA-N
SMILES: O(C)c1c(cc(cc1)c5cc6c(cc(cc6)C(=O)OC)cc5)C32CC4CC(C3)CC(C2)C4

화학적 성질

White to Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 01-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33968

Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)

안전 데이터

wgk: WGK 3
HS 번호: 2918992090
risk_code: 36/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Repr. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Adapalene intermediate

상·하류 제품 정보

상류 원료

1,3,2-Dioxaborolane, 2-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-4,4,5,5-tetramethyl-Tricyclo[3.3.1.13,7]decan-1-ol, 1-acetate Methyl 6-bromo-2-naphthoate Adapalene 3-(1-아다만틸)-4-메톡시벤젠보론산 2-(1-Adamantyl)-4-bromophenol Methoxyamine Hydrochloride 1,3,2-Dioxaborolane, 2-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-Naphthalenecarboxylic acid, 6-(4-hydroxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-, methyl ester 요오드 메탄

공급사93 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

怀化元研达生物技术有限责任公司18711085600 · [email protected]

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