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

AKOS BBS-00002869 · ASINEX-REAG BAS 12543380 · 6-cyclopropyl-1-isopropyl-pyrazolo[3,4-b]pyridine-4-carboxylic acid · 6-CYCLOPROPYL-1-ISOPROPYL-1H-PYRAZOLO[3,4-B]PYRIDINE-4-CARBOXYLIC ACID · 1H-Pyrazolo[3,4-b]pyridine-4-carboxylic acid, 6-cyclopropyl-1-(1-methylethyl)-

https://huagongshe.com/de/chemical/2525992

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

Identifikatoren & physikalische Daten

CAS No.	851288-57-8
Summenformel	C13H15N3O2
Durchschnittliche Molmasse	245,28 g/mol
Monoisotopische Masse	245,11642672 g/mol
SMILES	CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21
InChIKey	YZDILIKIHKVAHO-UHFFFAOYSA-N
PubChem CID	2525992
ChEMBL	CHEMBL1496114
EC No.	860-524-8
DTXSID	DTXSID401331171

Chemische & physikalische Eigenschaften

XLogP	1,6
Polarare Oberfläche (TPSA)	68
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	3
Schwere Atome	18
Formalladung	0
Komplexität	343
Löslichkeit	24.8 [ug/mL] (The mean of the results at pH 7.4)
Schmelzpunkt	145 °C
Siedepunkt	412.8±45.0 °C(Predicted)
Dichte	1.44±0.1 g/cm3(Predicted)
Lagerbedingungen	Storage temp. 2-8°C
pKa (Säurekonstante)	1.10±0.30(Predicted)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (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.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Gefahrensymbole	Xi
Gefahrenklasse	IRRITANT