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

• ChemBase ID: 42979
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: c12c(nc(c(c2)Cl)C2CC2)[nH]nc1N
• Canonical SMILES: Clc1cc2c(N)n[nH]c2nc1C1CC1
• InChI: InChI=1S/C9H9ClN4/c10-6-3-5-8(11)13-14-9(5)12-7(6)4-1-2-4/h3-4H,1-2H2,(H3,11,12,13,14)
• InChIKey: GQCSDBLOEWYZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-cyclopropyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 5-chloro-6-cyclopropyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 3-Amino-7-aza-5-chloro-6-cyclopropyl-1H-indazole; 5-Chloro-6-cyclopropyl-1H-pyrazolo[3,4-b]pyridin-3-amine; 3-Amino-5-chloro-6-cyclopropyl-1H-pyrazolo[3,4-b]pyridine; 5-Chloro-6-cyclopropyl-1H-pyrazolo[3,4-b]pyridin-3-ylamine

Database IDs

• MDL Number: MFCD12025853
• PubChem SID: 162047742
• PubChem CID: 40148051

CALCULATED PROPERTIES

• Acid pKa: 14.323952
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7251306
• LogD (pH = 7.4): 1.7268183
• Log P: 1.72684
• Molar Refractivity: 55.6782 cm^3
• Polarizability: 20.824842 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%