기본 정보
- CAS
505-44-2- 표준 SMILES
CS(=O)CCCN=C=S- InChIKey
LELAOEBVZLPXAZ-UHFFFAOYSA-N- 분자식
- C5H9NOS2
- 평균 분자량
- 163.3 g/mol
- 단동위원소 질량
- 163.01255626
개요
Iberin is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa. It has a role as a quorum sensing inhibitor, an apoptosis inducer and a plant metabolite. It is a sulfoxide and an isothiocyanate.
이름 및 식별자
- 우선 이름
- Iberin
- IUPAC
- 1-isothiocyanato-3-methylsulfinylpropane
- 현지명
- 이베린
- 영어명
- IBERIN
- 분자식
- C5H9NOS2
- 분자량
- 163.26
이름 및 동의어
Iberin505-44-21-Isothiocyanato-3-(methylsulfinyl)propane3-Methylsulfinylpropyl isothiocyanate1-isothiocyanato-3-methylsulfinylpropaneIMSPRZ680L4LP3CHEBI:894941-isothiocyanato-3-(methylsulphinyl)propaneDTXSID301339465Propane, 1-isothiocyanato-3-(methylsulfinyl)-NSC-321801
이름 더 보기
이베린lberinIBERIN(RG)Iberin (NSC 321801)3-(Methylsulfinyl)propyl isothiocyanateMethyl(3-isothiocyanatopropyl) sulfoxide3-methylsulfinylpropylimino(thioxo)methane
RefChem:147561DTXCID801769071NSC 3218013-MethylsulphinylpropylisothiocyanateMETHYLSULFINYLPROPYLISOTHIOCYANATE1-isothiocyanato-3-methanesulfinylpropaneMFCD010765933-isothiocyanatopropyl methyl sulfoxide
데이터베이스 식별자
- CAS
505-44-2- PubChem CID
- 10455
- DTXSID
DTXSID301339465- ChEMBL
CHEMBL4067519- ChEBI
CHEBI:89494- UNII
- RZ680L4LP3
- EC Number
- 852-635-5
- Nikkaji
- J94.647H
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 80.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 140
실험 및 물리화학적 성질
Physical DescriptionSolid
물리화학적 성질
- 끓는 점
- 240.37 °C · 240.37°C (rough estimate)
- 밀도
- 1.142 · 1.142 (estimate)
- 굴절률
- 1.5237 · 1.5237 (estimate)
- 저장 조건
- Hygroscopic, Refrigerator, under inert atmosphere
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 기름
- 색상
- 무색
- 안정성
- 수분에 민감한
- InChIKey
- LELAOEBVZLPXAZ-UHFFFAOYSA-N
- SMILES
- [S](=O)(CCCN=C=S)C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301+H311+H331 (25%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P233, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P361+P364, P362+P364, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (25%)
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
공급사52 곳
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
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上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
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Aladdin Scientific[email protected]
Wuhan Topule Biopharmaceutical Co., Ltd+86-18327326525 · [email protected]
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广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
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