에스트론3-메틸에테르

(+)-Estrone 3-methyl ether

HCID 92895CAS 1091-94-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BCWWDWHFBMPLFQ-VXNCWWDNSA-N
분자식: C19H24O2
평균 분자량: 284.4 g/mol
단동위원소 질량: 284.17763001

개요

RN given refers to cpd with unspecified isomeric designation; structure

이름 및 식별자

우선 이름: (+)-Estrone 3-methyl ether
IUPAC: (8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
현지명: 에스트론3-메틸에테르
영어명: Estrone 3-methyl ether
분자식: C19H24O2
분자량: 284.39

이름 및 동의어

Estrone 3-methyl ether1624-62-0Oestrone methyl ether(+)-ESTRONE 3-METHYL ETHER4SMZ4A51IJNSC-88911DTXSID40167368RefChem:591280DTXCID5089859216-613-3Estrone methyl ether3-o-methyl estrone

이름 더 보기

에스트론3-메틸에테르3-methyl etherEINECS 216-613-33-O-METHYLESTRONEEstrone Impurity 6Estrone Impurity 21Oestron Methyl etherDinoregin Impurity 3

Estra-1,3,5(10)-trien-17-one, 3-methoxy-3-Methoxyestrone3-Methoxyestra-1,3,5(10)-trien-17-oneNSC 88911DL-Estrone methyl ether(+/-)-O-MethylestroneEstrone methyl ether, DL-MFCD00046228

데이터베이스 식별자

CAS: 1091-94-7、1624-62-0
PubChem CID: 92895
DTXSID: DTXSID40167368
ChEMBL: CHEMBL1409077
UNII: 4SMZ4A51IJ、59359RSB8X
EC Number: 216-613-3
Nikkaji: J22.730G

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 21
형식 전하: 0
복잡도: 431

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 170 to · 170.0 to 174.0 °C
끓는 점: 427.4 · 427.4±45.0 °C(Predicted)
밀도: 1.103 · 1.103±0.06 g/cm3(Predicted)
증기압: 0 Pa · 0Pa at 25℃
저장 조건: Refrigerator
용해도: 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 진한 갈색까지
생물학적 소스: synthetic (organic)
수용성: 1.8 mg/L · 1.8mg/L at 20℃
InChI: 1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKey: BCWWDWHFBMPLFQ-VXNCWWDNSA-N
SMILES: COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1
LogP: 4.58 at · 4.58 at 25℃
NIST: -1 · Estra-1,3,5(10)-trien-17-one, 3-methoxy-(1624-62-0)

화학적 성질

Dark Tan Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 17-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12646

Hazard Classes and CategoriesAcute Tox. 4 (93.2%)

안전 데이터

wgk: 3
rtecs: KG7775000
risk_code: 20/21/22-40
hazard_code: Xn
safety_code: 22-36
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2
스토리지 클래스: 11 - Combustible Solids