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1,10-Phenanthroline

HCID 178804904
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
1485-17-2
標準SMILES
c1cnc2c(c1)ccc1cccnc12
InChIKey
DGEZNRSVGBDHLK-UHFFFAOYSA-N
分子式
C12H8N2
平均分子量
180.2 g/mol

概要

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.

名称と識別子

優先名称
1,10-Phenanthroline
IUPAC
1,10-phenanthroline
英語名
1.10-Phenanthroline
分子式
C12H8N2
分子量
180.20532

名称と別名

1,10-phenanthroline66-71-7o-phenanthroline4,5-diazaphenanthreneorthophenanthroline1,10-o-phenanthrolinebeta-phenanthroline2-phenanthrolineDTXSID1025857O-PHEW4X6ZO7939NSC-4265
名称をさらに表示
4-NPP,Na2Gallamine triethiPolythylene glycol3-MercaptoprppionicL-α-Lecithin(soy bean)Hexane sulfonate sodiumHeptanesulfonate sodiumPolythylene glycol 6000Sodium laumyl sarcosinePhenyl methy sulfluoride
NSC-203545DTXCID405857CHEBI:44975(OP)2Cu(I)RefChem:410355200-629-2Phenanthrolinephen

データベース識別子

CAS
1485-17-2
ChEMBL
CHEMBL415879
ChEBI
CHEBI:44975
UNII
W4X6ZO7939
EC Number
200-629-2
Nikkaji
J4.844E

物性

構造計算による物性

XLogP
1.8
極性表面積
25.8 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
0
重原子数
14
形式電荷
0
複雑度
182

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
SpringerMaterials PropertiesAngular frequency
LogP1.93
Solubility>27 [ug/mL] (The mean of the results at pH 7.4)
Boiling Point> 300 °C
Melting Point117 °C
Vapor Pressure0.0000523 [mmHg]
Physical Description · 2 件

Liquid

White solid; [Merck Index] Hygroscopic solid; [Sigma-Aldrich MSDS]

Ionization Efficiency · 6 件

Positive

3.25

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Dissociation Constants4.27 (at 20 °C)

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

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)

危険有害性情報

Regulatory Information · 3 件

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

Hazards SummaryCauses kidney changes in intraperitoneal lethal-dose studies of mice (LD50 = 75 mg/kg); [RTECS] May cause irritation; Toxic by ingestion; [Sigma-Aldrich MSDS] See 2,2'-Bipyridine. See POLYCYCLIC AROMATIC HYDROCARBONS.
Hazard Classes and Categories · 3 件

Acute Tox. 3 (99.8%)

Acute toxicity - category 3

Acute Tox. 3 *

安全と保護具

Protective Action Criteria (PAC) · 3 件

0.25 [mg/m3]

2.7 [mg/m3]

16 [mg/m3]

毒性情報

化学と産業

薬理情報

MeSH Pharmacological Classification · 6 件

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).

用途と製造

UsesUsed as an analytical reagent, metal chelator, and in organic synthesis; [Merck Index] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]
U.S. Production2023: <50,000 lb
Industry UsesDrier
General Manufacturing Information · 2 件

Paint and Coating Manufacturing

関連反応

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化合物ノート

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その他の操作
ノートを作成反応を作成見積依頼を出す
Collision Cross Section
132.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1025857]

物理化学的性質

InChI
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
C12=NC=CC=C1C=CC1C2=NC=CC=1
Carcinogen Classification
No indication of carcinogenicity to humans (not listed by IARC).

1,10-Phenanthroline: ACTIVE