기본 정보
- 표준 SMILES
c1cnc2c(c1)ccc1cccnc12- InChIKey
DGEZNRSVGBDHLK-UHFFFAOYSA-N- 분자식
- C12H8N2
- 평균 분자량
- 180.2 g/mol
- 단동위원소 질량
- 180.06874826
개요
1,10-phenanthroline is a phenanthroline. It has a role as an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor and an EC 2.7.1.1 (hexokinase) inhibitor.
이름 및 식별자
- 우선 이름
- 1,10-Phenanthroline
- IUPAC
- 1,10-phenanthroline
- 현지명
- O-페난트롤린
- 영어명
- o-Phenanthroline
- 분자식
- C12H8N2
- 분자량
- 180.21
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
66-71-7- PubChem CID
- 1318
- DTXSID
DTXSID1025857- ChEMBL
CHEMBL415879- ChEBI
CHEBI:44975- UNII
- W4X6ZO7939
- EC Number
- 200-629-2
- Nikkaji
- J4.844E
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 25.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 182
실험 및 물리화학적 성질
Physical Description
Liquid
White solid; [Merck Index] Hygroscopic solid; [Sigma-Aldrich MSDS]
Ionization Efficiency
Positive
3.25
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
물리화학적 성질
- 녹는점
- 114 · 114-117 °C(lit.)
- 끓는 점
- 330 °C · >330°C
- 밀도
- 1.1836 · 1.1836 (rough estimate)
- 굴절률
- 1.52 · 1.5200 (estimate)
- 인화점
- 330 °C · >330°C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 2.69 g/L · 2.69g/L
- 산도 계수 (pKa)
- 4.84 · 4.84(at 25℃)
- 물리적 상태
- 가루
- 색상
- 흰색에서 연한 노란색 또는 연한 분홍색까지
- 수용성
- 약간 용해됨
- Merck
- 14 · 14,7214
- BRN
- 126461 · 126461
- Henry's Law Constant
- 1.1 · 1.1×105 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- 안정성
- 안정적인. 흡습성. 질소하에 보관하십시오. 강산, 강산화제와 호환되지 않습니다.
- InChI
- 1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
- InChIKey
- DGEZNRSVGBDHLK-UHFFFAOYSA-N
- SMILES
- c1cnc2c(c1)ccc3cccnc23
- NIST
- o-Phenanthroline(66-71-7)
- EPA
- 1 · 1,10-Phenanthroline (66-71-7)
화학적 성질
Monohydrate is a white crystalline powder. The melting point is 93-94°C, the melting point of anhydrous is 117°C, soluble in 300 parts of water, 70 parts of benzene, soluble in alcohol and acetone.
안전 및 규제
GHS 분류
GHS Classification
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)
Danger
H301 (99.8%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory Information
Chemical: 1,10-Phenanthroline
1,10-Phenanthroline is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,10-Phenanthroline are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
1,10-Phenanthroline: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 3 (99.8%)
Acute toxicity - category 3
Acute Tox. 3 *
안전 및 보호
Protective Action Criteria (PAC)
0.25 [mg/m3]
2.7 [mg/m3]
16 [mg/m3]
독성 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SF8437000
- ridadr
- UN 2811 6.1/PG 3
- 독성
- dni-hmn:leu 5 mg/L ONCOBS 46,193,89
- HS 번호
- 29339990
- risk_code
- 25-50/53
- hazard_code
- T,N
- safety_code
- 45-60-61
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- KE-28205
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.
Drugs that inhibit cholinesterases. The neurotransmitter ACETYLCHOLINE is rapidly hydrolyzed, and thereby inactivated, by cholinesterases. When cholinesterases are inhibited, the action of endogenously released acetylcholine at cholinergic synapses is potentiated. Cholinesterase inhibitors are widely used clinically for their potentiation of cholinergic inputs to the gastrointestinal tract and urinary bladder, the eye, and skeletal muscles; they are also used for their effects on the heart and the central nervous system.
Reagents with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between side chains of amino acids in proteins; the locations of naturally reactive areas within proteins can thereby be identified; may also be used for other macromolecules, like glycoproteins, nucleic acids, or other.
Agents that are capable of inserting themselves between the successive bases in DNA, thus kinking, uncoiling or otherwise deforming it and therefore preventing its proper functioning. They are used in the study of DNA.
Organic chemicals that form two or more coordination links with an iron ion. Once coordination has occurred, the complex formed is called a chelate. The iron-binding porphyrin group of hemoglobin is an example of a metal chelate found in biological systems.
Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).
용도 및 제조
General Manufacturing Information
Paint and Coating Manufacturing
1,10-Phenanthroline: ACTIVE
응용 분야
개요o-Phenanthroline is a white crystalline powder and serves as an organic intermediate. It has multiple uses, acting as both a redox indicator and a reagent for the determination of various metals such as ferrous, palladium, vanadium, copper, and iron.
용도o-Phenanthroline is a commonly used redox indicator and also a bidentate ligand. It has been widely used in transition metal-catalyzed cross-coupling reactions and CH bond activation reactions. It also acts as a chelating agent, forming complexes with most metal ions. In addition, it functions as a ligand employed in the spectrophotometric determination of metals and photocatalytic reduction of carbon dioxide.
제조 방법
1,10-Phenanthroline is prepared by heating o-phenylenediamine, glycerin, nitrobenzene and concentrated sulfuric acid.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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