기본 정보
- 표준 SMILES
O=c1cccc[nH]1- InChIKey
UBQKCCHYAOITMY-UHFFFAOYSA-N- 분자식
- C5H5NO
- 평균 분자량
- 95.1 g/mol
- 단동위원소 질량
- 95.03711378
개요
Pyridin-2-ol is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. It has a role as a plant metabolite.
이름 및 식별자
- 우선 이름
- 2-Pyridone
- IUPAC
- 1H-pyridin-2-one
- 현지명
- 2-히드록시피리딘
- 영어명
- 2-Hydroxypyridine
- 분자식
- C5H5NO
- 분자량
- 95.1
이름 및 동의어
2-HYDROXYPYRIDINE142-08-52-Pyridone2(1H)-Pyridinone2-Pyridinone2(1H)-Pyridone2(lH)-PyridinoneDTXSID20517166770O3A2I5NSC-172522DTXCID2030271RefChem:473508
이름 더 보기
2-하이드록시피리딘2-히드록시피리딘Pyridin-2-oneα-Pyridone
205-520-3Pyridin-2-ol2-Pyridinolpyridin-2(1H)-one72762-00-61H-pyridin-2-onePyridinonealpha-Pyridone
데이터베이스 식별자
- CAS
142-08-5、66396-89-2、72762-00-6- PubChem CID
- 8871
- DTXSID
DTXSID2051716- ChEMBL
CHEMBL662- ChEBI
CHEBI:16540- UNII
- 6770O3A2I5
- EC Number
- 205-520-3、276-824-1
- Nikkaji
- J13.556I
물성
구조 계산 물성
- XLogP
- -0.6
- 극성 표면적
- 29.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 135
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Pyridines
Flavoring AgentsEU Flavoring substances
Solubility1000 mg/mL at 20 °C
Melting Point107.8 °C
Vapor Pressure0.55 [mmHg]
Physical Description
Off-white crystalline powder, soluble in water; [MSDSonline]
Solid
Collision Cross Section
115.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2051716]
115.2 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
115.5 Ų [M+H]+
물리화학적 성질
- 녹는점
- 105 · 105-107 °C (lit.)
- 끓는 점
- 280 · 280-281 °C (lit.)
- 밀도
- 1.39 · 1.39
- 굴절률
- 1.5939 · 1.5939 (estimate)
- 인화점
- 210 °C · 210 °C
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 450 g/L · 450g/L
- 산도 계수 (pKa)
- 0.75 · 0.75(at 20℃)
- 물리적 상태
- 액체
- 색상
- 무색~황색~갈색, 보관 시 순도 손실 없이 어두워집니다.
- 수용성
- 450 g/L · 물 450g/L @ 20°C 및 에탄올에 용해되며 벤젠과 에테르에는 약간 용해됩니다.
- BRN
- 105786 · 105786
- InChI
- 1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
- InChIKey
- UBQKCCHYAOITMY-UHFFFAOYSA-N
- SMILES
- Oc1ccccn1
- LogP
- -0.593 · -0.593 (est)
- NIST
- 2 · 2(1H)-Pyridinone(142-08-5)
- EPA
- 2 · 2(1H)-Pyridinone (142-08-5)
화학적 성질
white to light yellow crystal
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 41.7% (78 of 187) of reports.
Danger
H301 (57.8%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 187 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: 2(1H)-Pyridinone
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2(1H)-Pyridinone: Does not have an individual approval but may be used under an appropriate group standard
2-Pyridinol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA skin, eye, and respiratory tract irritant; [MSDSonline] Pyridine compounds are potential CNS depressants; [Ullmann] See Pyridine.
Hazard Classes and CategoriesAcute Tox. 3 (57.8%)
독성 정보
Adverse EffectsNeurotoxin - Other CNS neurotoxin
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UV1144050
- ridadr
- UN2811
- 독성
- LD50 ipr-mus: 410 mg/kg TOXIA6 23,815,85
- HS 번호
- 29333990
- risk_code
- 36/37/38-40-25
- hazard_code
- Xi,Xn,T
- safety_code
- 26-36-37/39-22-45-36/37/39
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- KE-29952
- F 고인화성물질
- 8
- Hazard Classifications
- Acute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
UsesDrug / Therapeutic Agent; [ChemIDplus]
General Manufacturing Information2(1H)-Pyridinone: ACTIVE
응용 분야
용도2-Hydroxypyridine is a bifunctional catalyst for a wide variety of acylation reactions, catalyst for generating β-oxopropyl carbonates from cyclic carbonates and alcohols and in the aminolysis of a polyglutamate. It is used in peptide synthesis.
일반 설명2-Hydroxypyridine, an enolic tautomer of 2-pyridone, belongs to the class of volatile organic compounds (VOCs).
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상류 원료
하류 제품
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추가 설명
정의ChEBI: 2-Hydroxypyridine is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. It has a role as a plant metabolite.
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