기본 정보
- 표준 SMILES
c1cnccn1- InChIKey
KYQCOXFCLRTKLS-UHFFFAOYSA-N- 분자식
- C4H4N2
- 평균 분자량
- 80.09 g/mol
- 단동위원소 질량
- 80.03744813
개요
Pyrazine is a diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has a role as a Daphnia magna metabolite. It is a member of pyrazines and a diazine.
이름 및 식별자
- 우선 이름
- Pyrazine
- IUPAC
- pyrazine
- 영어명
- Pyrazine
- 분자식
- C4H4N2
- 분자량
- 80.09
이름 및 동의어
PYRAZINE290-37-91,4-Diazinep-DiazineParadiazinePiazine1,4-Diazabenzenepyrazin1,4-DiazinDTXSID8049410NSC-400221FEMA NO. 4015
이름 더 보기
PyBOFEMA 40151,4-PyrazinePyrazine>
2JKE371789CHEMBL15797CHEBI:30953RefChem:1113271206-027-6MFCD00006122pyrazine phase IVpyrazine phase III
데이터베이스 식별자
- CAS
290-37-9- PubChem CID
- 9261
- DTXSID
DTXSID8049410- ChEMBL
CHEMBL15797- ChEBI
CHEBI:30953- UNII
- 2JKE371789
- EC Number
- 206-027-6
- Nikkaji
- J2.569K
물성
구조 계산 물성
- XLogP
- -0.2
- 극성 표면적
- 25.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 26.5
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Pyrazines
SpringerMaterials PropertiesSchoenflies notation
LogP
-0.26
-0.05
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
freely soluble in water, organic solvents
very soluble (in ethanol)
Boiling Point
115.00 to 116.00 °C. @ 760.00 mm Hg
115-118 °C
Melting Point54 - 56 °C
Physical Description
Solid with a strong odor like pyridine; [Merck Index] White crystalline solid with a strong odor; [Alfa Aesar MSDS]
Solid
deliquescent crystals or wax-like solid with a pungent, sweet, corn-like, nutty odour
Ionization Efficiency
Positive
0.17
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
물리화학적 성질
- 녹는점
- 50 · 50-56 °C (lit.)
- 끓는 점
- 115 · 115-116 °C (lit.)
- 밀도
- 1.031 g/mL · 1.031 g/mL at 25 °C (lit.)
- 굴절률
- 1.5235 · 1.5235
- FEMA
- 4015 · 4015 | PYRAZINE
- 인화점
- 132 °F · 132 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 쉽게 용해됨
- 산도 계수 (pKa)
- 0.65 · 0.65(at 27℃)
- 물리적 상태
- 크리스탈
- 색상
- 하얀색
- Specific Gravity
- 1.031 · 1.031
- 냄새
- 0.1 % · 프로필렌 글리콜 중 0.10%. 구운 헤이즐넛 보리처럼 매운 옥수수
- 냄새 유형
- 견과류
- 생물학적 소스
- synthetic
- 수용성
- 녹는
- Merck
- 14 · 14,7957
- JECFA Number
- 951 · 951
- BRN
- 103905 · 103905
- Dielectric constant
- 2.8 · 2.7999999999999998
- 안정성
- 안정적인. 가연성이 높습니다. 산, 산화제와 호환되지 않습니다.
- InChI
- 1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
- InChIKey
- KYQCOXFCLRTKLS-UHFFFAOYSA-N
- SMILES
- c1cnccn1
- LogP
- -0.26 · -0.26
- NIST
- Pyrazine(290-37-9)
- EPA
- Pyrazine (290-37-9)
화학적 성질
Pyrazine has a strong pyridine-like odor. Some reports compare the taste of pyrazine to cooked spinach or rancid peanuts
안전 및 규제
GHS 분류
GHS Classification
Danger
H225 (47.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 165 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Pyrazine
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Pyrazine: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 2,730 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (47.9%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UQ2015000
- ridadr
- UN 1325 4.1/PG 2
- HS 번호
- 29339990
- risk_code
- 36/37/38-11
- hazard_code
- Xi,F
- safety_code
- 26-36-16
- 포장분류
- III
- 위험 등급
- 4.1
- Hazard Classifications
- Flam. Sol. 1
- 스토리지 클래스
- 4.1B - Flammable solid hazardous materials
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPyrazine: ACTIVE
응용 분야
출처Pyrazine has been detected in several food products including papayas, asparagus, peanuts, popcorn, soybeans, corn, French fries, bread, cheese, milk, eggs (boiled), chicken (fried), beef (cooked), shrimp, clams, beer, sherry, malt, coffee and tea (green).
용도Pyrazine is used as a flavoring agent. It serves as a component of some herbs in traditional Chinese medicine. It is employed as pharmaceutical intermediates, perfume intermediates and involved in the preparation of other chemicals. In addition to this, it is used in the production of pyrazine 1-oxide.
일반 설명Pyrazine is a 1,4-diazine and an electron-deficient N-heteroarene found in several natural products, APIs, agrochemicals, and functional materials.
제조 방법
Prepared by cyclization of α-amino ketones, which were produced by the reduction of isonitroso ketones to yield the dihydropyrazines, which are dehydrogenated with mercury(I) oxide or copper(II) sulfate or sometimes with atmospheric oxygen.
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의pyrazine: An unsaturated heterocycliccompound having two nitrogenatoms in a six-membered ring,C4H4N2; r.d. 1.03; m.p. 52°C; b.p.115°C. Pyrazine is a symmetric diazine.
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