5-Amino-3-methyl-1-phenylpyrazole (HCID 70801)

名称と識別子

優先名称: 5-Amino-3-methyl-1-phenylpyrazole
IUPAC: 5-methyl-2-phenylpyrazol-3-amine
現地名: 5-アミノ-3-メチル-1-フェニルピラゾール
英語名: 5-Amino-3-methyl-1-phenylpyrazole
分子式: C10H11N3
分子量: 173.21

名称と別名

1131-18-65-Amino-3-methyl-1-phenylpyrazole1H-Pyrazol-5-amine, 3-methyl-1-phenyl-X6087GEB2PRefChem:438920214-463-33-Methyl-1-phenyl-1H-pyrazol-5-amine1-Phenyl-3-methyl-5-aminopyrazole5-Methyl-2-phenyl-2H-pyrazol-3-ylamine5-methyl-2-phenylpyrazol-3-amineMFCD00020727Pyrazole, 5-amino-3-methyl-1-phenyl-

名称をさらに表示

5-アミノ-3-メチル-1-フェニルピラゾール1-フェニル-3-メチル-1H-ピラゾール-5-アミン3-メチル-1-フェニル-1H-ピラゾール-5-アミン1-フェニル-3-メチル-5-アミノ-1H-ピラゾール2-フェニル-5-メチル-2H-ピラゾール-3-アミン5-アミノ-3-メチル-1-フェニル-1H-ピラゾール1フェニル3メチル5アミノピラゾ-ル1-フェニル-3-メチル-5-アミノピラゾール3‐メチル‐1‐フェニル‐1H‐ピラゾール‐5‐アミン5-メチル-2-フェニル-2H-ピラゾール-3-イルアミン3-methyl-1-phenyl-1h-pyrazol-5-amin-1-phenyLAKOS B0230095-Amino-3-methyLBUTTPARK 30\03-90TIMTEC-BB SBB003817ART-CHEM-BB B0230095-Amino-3-methyl-1-p5-AMINO-3-METHYL-PHENYLPYRAZOLE

DTXSID60445171-PHENYL-3-METHYL-5-AMINO PYRAZOLE1H-Pyrazole-5-amine, 3-methyl-1-phenyl-3-methyl-1-phenylpyrazole-5-ylamineF3095-47853-methyl-1-phenyl-1H-pyrazol-5-ylamine3-Methyl-1-phenylpyrazol-5-ylamineEINECS 214-463-3

データベース識別子

CAS: 1131-18-6
PubChem CID: 70801
DTXSID: DTXSID6044517
ChEMBL: CHEMBL1604278
UNII: X6087GEB2P
EC Number: 214-463-3
Nikkaji: J40.200A

物性

構造計算による物性

XLogP: 1.9
極性表面積: 43.8 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 166

実験および物理化学的性質

LogP1.25

Collision Cross Section136.1 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6044517]

物理化学的性質

融点: 114 · 114-117 °C (lit.)
沸点: 333 °C · 333 °C
比重(密度): 1.2894 · 1.2894 (rough estimate)
蒸気圧: 0.006 Pa · 0.006Pa at 25℃
屈折率: 1.625 · 1.6250 (estimate)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka): 3.88 · 3.88±0.10(Predicted)
外見: 個体
色: 黄色～薄茶色
水溶解度: 6.051 g/L · 6.051g/L at 25℃
InChI: InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3
InChIKey: FMKMKBLHMONXJM-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C(N)=CC(C)=N1
LogP: 1.76 · 1.76
CAS データベース: 1131 · 1131-18-6(CAS DataBase Reference)
NISTの化学物質情報: 1 H-Pyrazol-5-amine, · 1H-Pyrazol-5-amine, 3-methyl-1-phenyl-(1131-18-6)
EPAの化学物質情報: 1 H-Pyrazol-5-amine, · 1H-Pyrazol-5-amine, 3-methyl-1-phenyl- (1131-18-6)

化学的性質

化学的特性Yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 3.3% (2 of 61) of reports.

Warning

H302 (19.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 61 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 17-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19654

Hazard Classes and CategoriesAcute Tox. 4 (19.7%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: UQ4990000
毒性: mouse,LD50,oral,1300mg/kg (1300mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS",Personal Communication from LONZA Ltd., CH-4002, Basel, SwitzerlandVol. 03FEB1981,
hs_code: 29331990
risk_code: 36/37/38-20/21/22
化審法: (5)-3534
hazard_code: Xi,Xn
hazard_note: Harmful
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information1H-Pyrazol-5-amine, 3-methyl-1-phenyl-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用5-Amino-3-methyl-1-phenylpyrazole may be used to synthesize:substituted pyrazolespyrazolopyridine derivativespyrazolo[3,4,-b]pyridines

一般的な説明5-Amino-3-methyl-1-phenylpyrazole is an aminopyrazole derivative. It reacts with 6-methyl-4-oxo-4H-[1]-benzopyran-3-carboxaldehyde to yield 5-(2-hydroxy-5-methylbenzoyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine and 2-methoxy-6-methyl-3-(3-methyl-1-phenylpyrazol-5-ylaminomethylene)chroman-4-one.