CAS 2380-63-4 1H-Pyrazolo[3,4-d]pyrimidin-4-amine (HCID 75420)

基本情報

CAS: 2380-63-4
標準SMILES: Nc1ncnc2[nH]ncc12
InChIKey: LHCPRYRLDOSKHK-UHFFFAOYSA-N
分子式: C5H5N5
平均分子量: 135.13 g/mol
単同位体質量: 135.05449516

名称と識別子

優先名称: 1H-Pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC: 1H-pyrazolo[3,4-d]pyrimidin-4-amine
現地名: 4-アミノ-1H-ピラゾロ[3,4-d]ピリミジン
英語名: 4-Aminopyrazolo[3,4-d]pyrimidine
分子式: C5H5N5
分子量: 135.13

名称と別名

1H-Pyrazolo[3,4-d]pyrimidin-4-amine2380-63-44-Aminopyrazolo[3,4-d]pyrimidinePyrazoloadenine4-Amino-1H-pyrazolo[3,4-D]pyrimidine4-Aminopyrazolopyrimidine64834-00-02H-Pyrazolo[3,4-d]pyrimidin-4-amine1H-Pyrazolo[3,4-d]pyrimidin-4-ylamine4-Aminopyrazolo(3,4-d)pyrimidine4 APP8-Aza-7-deazaadenine

名称をさらに表示

4-アミノ-1,2,5,7-テトラアザ-1H-インデン4-アミノ-1H-ピラゾロ[3,4-d]ピリミジン1H-ピラゾロ[3,4-d]ピリミジン-4-アミン4-アミノピラゾロ〔3,4-D〕ピリミジン4-アミノピラゾロ[3,4-d]ピリミジン7-デアザ-8-アザアデニン4-appnsc13934-AminopyraAminopurinolTIMTEC-BB SBB004205ADENINE ANTIMETABOLITE

MFCD000056884-Aminopyrazole(3,4-d)pyrimidineNSC 13937-DEAZA-8-AZAADENINE1H-Pyrazolo(3,4-d)pyrimidin-4-amine1H-Pyrazolo(3,4-d)pyrimidine, 4-amino-1H-Pyrazolo[3,4-d]pyrimidine, 4-amino-0356MAT9LX

データベース識別子

CAS: 2380-63-4
PubChem CID: 75420
DTXSID: DTXSID3062362
ChEMBL: CHEMBL388593
UNII: 0356MAT9LX
EC Number: 219-174-6
Nikkaji: J78.787F

物性

構造計算による物性

XLogP: -0.2
極性表面積: 80.5 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 127

物理化学的性質

融点: 325 °C · >325 °C(lit.)
沸点: 238.81 °C · 238.81°C (rough estimate)
比重(密度): 1.3795 · 1.3795 (rough estimate)
屈折率: 1.7 · 1.7000 (estimate)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in DMSO
酸解離定数(Pka): 12.12 · 12.12±0.20(Predicted)
外見: powder to crystal
色: White to Orange to Green
水溶解度: 水に不溶。
BRN: 5824 · 5824
InChI: 1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)
InChIKey: LHCPRYRLDOSKHK-UHFFFAOYSA-N
SMILES: Nc1ncnc2[nH]ncc12
CAS データベース: 2380 · 2380-63-4(CAS DataBase Reference)
NISTの化学物質情報: 1 H-pyrazolo[3,4-d]pyrimidin-4-amine · 1H-pyrazolo[3,4-d]pyrimidin-4-amine(2380-63-4)
EPAの化学物質情報: 1 H-Pyrazolo[3,4-d]pyrimidin-4-amine · 1H-Pyrazolo[3,4-d]pyrimidin-4-amine (2380-63-4)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (97.8%): 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 46 reports by companies from 6 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: 22-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31786

Hazard Classes and CategoriesAcute Tox. 3 (97.8%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: UR0717000
ridadr: UN 2811 6.1/PG 3
毒性: LD50 oral in rat: 141mg/kg
hs_code: 29335990
risk_code: 25-36/37/38-23/24/25
hazard_code: T
safety_code: 26-36/37/39-45-22-36
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects

化学と産業

用途と製造

General Manufacturing Information1H-Pyrazolo[3,4-d]pyrimidin-4-amine: INACTIVE

応用分野 · 2 件

説明4-aminopyrazolo[3,4-d]pyrimidine (4-APP), the isomer of adenine with the five-membered ring in the pyrazole configuration, is by far the most potent inhibitor of both enzymatic reactions catalyzed by Stx1. It is also a new type of mTOR inhibitor. The 4-aminopyrazolo[3,4-d]pyrimidines, a well-characterized class of compounds for tyrosine kinase inhibition, were used as a Src inhibitor module that blocks the adenosine binding site[1-2].

使用4-Amino-1H-pyrazolo[3,4-d]pyrimidine decreases serum cholesterol markedly in rats.