기본 정보
- CAS
63283-36-3- 표준 SMILES
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O- InChIKey
JWUBBDSIWDLEOM-UHFFFAOYSA-N- 분자식
- C27H44O2
- 평균 분자량
- 400.6 g/mol
- 단동위원소 질량
- 400.33413064
개요
See also: 25-Hydroxyvitamin D3 (annotation moved to).
이름 및 식별자
- 우선 이름
- 9,10-Secocholesta-5,7,10-triene-3,25-diol
- IUPAC
- 3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
- 현지명
- 3-EPI-25-하이드록시비타민D3
- 영어명
- 3-epi-25-Hydroxyvitamin D3
- 분자식
- C27H44O2
- 분자량
- 400.64
이름 및 동의어
RefChem:1074837DTXCID20810042DTXSID908602369,10-Secocholesta-5,7,10-triene-3,25-diol3-Epi-25-Hydroxyvitamin D373809-05-93-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol25-Hydroxycholecalciferol(S,E)-3-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexanol(3b,5Z,7E)- 9,10-Secocholesta-5,7,10(19)-triene-3,25-diolSCHEMBL3333460MSK1582_C
이름 더 보기
3-EPI-25-하이드록시비타민D33-epi-25-Hydroxyvitamin D3 solution3-Epi-25-Hydroxyvitamin D3 in Ethanol3-epi-25-hydroxy Vitamin D3 (Standard)3-Epi-25-Hydroxyvitamin D3-[13C5] in Ethanol3-epi-25-Hydroxyvitamin D3 solution1H-Indene-1-pentanol, octahydro-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-α,α,ε,7a-tetramethyl-, (εR,1R,3aS,4E,7aR)-(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
물성
구조 계산 물성
- XLogP
- 6.2
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 655
물리화학적 성질
- 녹는점
- 60 · 60-62°C
- 끓는 점
- 529.2 · 529.2±33.0 °C(Predicted)
- 밀도
- 1.01 · 1.01±0.1 g/cm3(Predicted)
- 인화점
- 14 °C · 14 °C
- 저장 조건
- -20 °C · -20°C
- 용해도
- Chloroform: slightly soluble,Ethyl Acetate: slightly soluble
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 14.74 · 14.74±0.20(Predicted)
- 색상
- white to off-white
- 안정성
- Light Sensitive, Temperature Sensitive, Toxic
- 주요 응용
- 발각
- InChIKey
- JWUBBDSIWDLEOM-YBRVPPGONA-N
- SMILES
- [C@]12(C)CCC/C(=C\C=C3\C[C@H](O)CCC\3=C)/[C@]1([H])CC[C@@H]2[C@H](C)CCCC(C)(C)O |&1:0,10,16,20,21,r|
화학적 성질
White to Off-White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301+H311 (100%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information25-Hydroxycholecalciferol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN1170 - class 3 - PG 2 - Ethanol, solution
- risk_code
- 24/25-26-48/25-11
- hazard_code
- T+,F
- safety_code
- 28-36/37-45-16-7
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
응용 분야
용도The epimer metabolite of Calcifediol or 25-hydroxyvitamin D3 (C125700).
일반 설명3-epi-25-Hydroxyvitamin D3 (C3-epimer) is a metabolite of vitamin D3. It is an epimer of 25-hydroxyvitamin D3 which differs only at C-3 position wherein -OH groupat C-3 carbon is in the α orientation rather than in the β orientation.
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