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

• ChemBase ID: 42978
• Molecular Formular: C10H11ClN4
• Molecular Mass: 222.67414
• Monoisotopic Mass: 222.06722405
• SMILES: c12c(c(nn1C)N)cc(c(n2)C1CC1)Cl
• Canonical SMILES: Clc1cc2c(N)nn(c2nc1C1CC1)C
• InChI: InChI=1S/C10H11ClN4/c1-15-10-6(9(12)14-15)4-7(11)8(13-10)5-2-3-5/h4-5H,2-3H2,1H3,(H2,12,14)
• InChIKey: LKTUAHAMYDSUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-cyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 5-chloro-6-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 5-Chloro-6-cyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridin-3-amine

Database IDs

• MDL Number: MFCD12025852
• PubChem SID: 162047741
• PubChem CID: 40148050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.849317
• LogD (pH = 7.4): 1.850501
• Log P: 1.8505161
• Molar Refractivity: 70.8942 cm^3
• Polarizability: 22.581242 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%