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

• ChemBase ID: 44739
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c12c(c(n[nH]2)N)ccc(n1)C1CC1
• Canonical SMILES: Nc1n[nH]c2c1ccc(n2)C1CC1
• InChI: InChI=1S/C9H10N4/c10-8-6-3-4-7(5-1-2-5)11-9(6)13-12-8/h3-5H,1-2H2,(H3,10,11,12,13)
• InChIKey: NIOTVPSZSYPPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 6-cyclopropyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 6-Cyclopropyl-1H-pyrazolo[3,4-b]pyridin-3-amine

Database IDs

• MDL Number: MFCD11841044
• PubChem SID: 162049502
• PubChem CID: 36995590

CALCULATED PROPERTIES

• Acid pKa: 14.670129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1184065
• LogD (pH = 7.4): 1.1227397
• Log P: 1.1227953
• Molar Refractivity: 50.8734 cm^3
• Polarizability: 18.927048 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197 °C; 195-197°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%