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

• ChemBase ID: 67258
• Molecular Formular: C7H7ClN4
• Molecular Mass: 182.61028
• Monoisotopic Mass: 182.03592392
• SMILES: c12c(ccc(n1)Cl)c(nn2C)N
• Canonical SMILES: Clc1ccc2c(n1)n(C)nc2N
• InChI: InChI=1S/C7H7ClN4/c1-12-7-4(6(9)11-12)2-3-5(8)10-7/h2-3H,1H3,(H2,9,11)
• InChIKey: VVSSTMLVQAUZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1076197-93-7
• MDL Number: MFCD11109857
• PubChem SID: 162032994
• PubChem CID: 45790041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1585854
• LogD (pH = 7.4): 1.1595149
• Log P: 1.1595268
• Molar Refractivity: 59.9648 cm^3
• Polarizability: 17.933554 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%