1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 24771
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: n1[nH]c2c(c1N)cccn2
• Canonical SMILES: Nc1n[nH]c2c1cccn2
• InChI: InChI=1S/C6H6N4/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H3,7,8,9,10)
• InChIKey: LUAQTQAFUORQHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 1H-Pyrazolo[3,4-b]pyridine-3-amine; 3-Amino-7-azaindazole; 1H-Pyrazolo[3,4-b]pyridin-3-ylamine; 3-Aminopyrazolo[3,4-b]pyridine; NSC 48665; 1H-Pyrazolo[3,4-b]pyridin-3-amine; 1H-Pyrazolo[3,4-b]pyridin-3-amine; 3-Amino-1H-pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 6752-16-5
• MDL Number: MFCD20502652; MFCD04113611
• PubChem SID: 160988078
• PubChem CID: 241369

CALCULATED PROPERTIES

• Acid pKa: 14.698795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20997001
• LogD (pH = 7.4): 0.21160795
• Log P: 0.2116289
• Molar Refractivity: 38.8827 cm^3
• Polarizability: 14.211187 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 187-192 °C; 188-190°C; 189 - 192 °C
• Hydrophobicity(logP): 0.58

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 25
• Safety Statements: 45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H6N4

DETAILS

Sigma Aldrich - 729469

Packaging
500 mg in glass bottle