6-シクロプロピル-1-イソプロピル-1H-ピラゾロ-[3,4-B]ピリジン-4-カルボン酸

6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

HCID 2525992CAS 851288-57-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21
InChIKey: YZDILIKIHKVAHO-UHFFFAOYSA-N
分子式: C13H15N3O2
平均分子量: 245.28 g/mol
単同位体質量: 245.11642672

名称と識別子

優先名称: 6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
IUPAC: 6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
現地名: 6-シクロプロピル-1-イソプロピル-1H-ピラゾロ-[3,4-B]ピリジン-4-カルボン酸
英語名: 6-CYCLOPROPYL-1-ISOPROPYL-1H-PYRAZOLO[3,4-B]PYRIDINE-4-CARBOXYLIC ACID
分子式: C13H15N3O2
分子量: 245.28

名称と別名

6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo(3,4-b)pyridine-4-carboxylic acidRefChem:542042860-524-8851288-57-86-Cyclopropyl-1-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acidMFCD063782356-cyclopropyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylic acidSCHEMBL309746MLS000761138HMS1728C09HMS2752L18

名称をさらに表示

6-シクロプロピル-1-イソプロピル-1H-ピラゾロ-[3,4-B]ピリジン-4-カルボン酸AKOS BBS-00002869ASINEX-REAG BAS 125433806-cyclopropyl-1-isopropyl-pyrazolo[3,4-b]pyridine-4-carboxylic acid1H-Pyrazolo[3,4-b]pyridine-4-carboxylic acid, 6-cyclopropyl-1-(1-methylethyl)-

BJB28857STK352047AS-399496-cyclopropyl-1-isopropylpyrazolo[3,4-b]pyridine-4-carboxylic acidZ566435546-cyclopropyl-1-(methylethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acidFT-0750257A937673

データベース識別子

CAS: 851288-57-8
PubChem CID: 2525992
DTXSID: DTXSID401331171
ChEMBL: CHEMBL1496114
EC Number: 860-524-8

物性

構造計算による物性

XLogP: 1.6
極性表面積: 68 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 18
形式電荷: 0
複雑度: 343

実験および物理化学的性質

Solubility24.8 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 145 °C · 145 °C
沸点: 412.8 · 412.8±45.0 °C(Predicted)
比重(密度): 1.44 · 1.44±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 1.1 · 1.10±0.30(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.