기본 정보
- CAS
1076-38-6- 표준 SMILES
O=c1cc(O)c2ccccc2o1- InChIKey
VXIXUWQIVKSKSA-UHFFFAOYSA-N- 분자식
- C9H6O3
- 평균 분자량
- 162.14 g/mol
- 단동위원소 질량
- 162.03169405
개요
4-hydroxycoumarin is a hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. It is a conjugate acid of a 4-hydroxycoumarin(1-).
이름 및 식별자
- 우선 이름
- 4-Hydroxycoumarin
- IUPAC
- 4-hydroxychromen-2-one
- 현지명
- 4-히드록시쿠마린
- 영어명
- 4-Hydroxycoumarin
- 분자식
- C9H6O3
- 분자량
- 162.14
이름 및 동의어
4-Hydroxycoumarin1076-38-64-CoumarinolBenzotetronic acid4-hydroxychromen-2-oneCoumarin, 4-hydroxy-4-Hydroxy-2H-1-benzopyran-2-one2H-1-BENZOPYRAN-2-ONE, 4-HYDROXY-4-hydroxy-2-chromenoneX954ZLL2RDNSC-11889DTXSID8061472
이름 더 보기
4-하이드록시쿠마린4-히드록시쿠마린HydroxyCoumarin4-Coumaryl alcohol4-hydroxy-2h-1-benzopyran-2-onCOUMARINOL4-(3-hydroxyprop-1-enyl)phenolCOUMARIN KIT4-HydroxycouMa
4-hydroxy-2H-benzo[b]pyran-2-oneCHEBI:400704-hydroxy-2H-benzo(b)pyran-2-one4-OH coumarinRefChem:388756DTXCID1033086214-060-24-Hydroxy-2H-chromen-2-one
데이터베이스 식별자
- CAS
1076-38-6、22105-09-5- PubChem CID
- 54682930
- DTXSID
DTXSID8061472- ChEMBL
CHEMBL301141
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 232
실험 및 물리화학적 성질
Chemical ClassesBiological Agents -> Plant Toxins
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesChemical shift
LogP1.42
Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- 211 · 211-213 °C (lit.)
- 끓는 점
- 228.82 °C · 228.82°C (rough estimate)
- 밀도
- 1.1734 · 1.1734 (rough estimate)
- 증기압
- 0.02 Pa · 0.02Pa at 25℃
- 굴절률
- 1.45 · 1.4500 (estimate)
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 4.5 · 4.50±1.00(Predicted)
- 물리적 상태
- 액체
- 색상
- 무색투명~미황색
- 냄새
- Very faint woody-medicinal odor with a with Aluminum chloride. nut-like, hcrbaccous tone
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 5.1% (13 of 254) of reports.
Warning
H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 254 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 2H-1-Benzopyran-2-one, 4-hydroxy-
Status: Active Update: 07-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32315
2H-1-Benzopyran-2-one, 4-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Closely related to coumarin, the parent compound of anticoagulants such as warfarin; Studies using frog embryo assays demonstrated half the potency of coumarin in producing teratogenic effects; [REPROTOX] Causes somnolence and muscle contraction or spasticity in subcutaneous lethal-studies of mice; Causes effects on inflammation in 4-day intermittent oral studies rats; [RTECS] An irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Coumarin.
Hazard Classes and CategoriesAcute Tox. 4 (90.9%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DJ3100000
- HS 번호
- 29322980
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
화학 및 산업
용도 및 제조
General Manufacturing Information2H-1-Benzopyran-2-one, 4-hydroxy-: ACTIVE
응용 분야
용도4-Hydroxycoumarin is a plant derived antioxidant, protecting against lipid peroxidation, as well as a potential inhibitor of HIV-1 Integrase. 4-Hydroxycoumarins are a very important class of biologically active drugs which are widely used as anticoagulants-Warfarin and Acenocoumarol.
용도4-Hydroxycoumarin may be regarded as a phenylenetetronic acid , and like tetronic acid forms condensation products with aldehydes. Synthesis of biscoumarin derivatives by the reaction of aldehydes and 4-hydroxycoumarin using ruthenium(III) chloride hydrate as a versatile homogeneous catalyst.
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