5-bromo-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 50946
• Molecular Formular: C8H9BrN4
• Molecular Mass: 241.08786
• Monoisotopic Mass: 240.00105831
• SMILES: c12c(c(c(c(n1)C)Br)C)c(n[nH]2)N
• Canonical SMILES: Cc1nc2[nH]nc(c2c(c1Br)C)N
• InChI: InChI=1S/C8H9BrN4/c1-3-5-7(10)12-13-8(5)11-4(2)6(3)9/h1-2H3,(H3,10,11,12,13)
• InChIKey: RLPPJNGVQYLWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 5-bromo-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 5-Bromo-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine

Database IDs

• CAS Number: 42951-65-5
• MDL Number: MFCD03541051; MFCD20502657
• PubChem SID: 162055709
• PubChem CID: 5133347

CALCULATED PROPERTIES

• Acid pKa: 14.275934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6231726
• LogD (pH = 7.4): 1.6251478
• Log P: 1.6251731
• Molar Refractivity: 56.1382 cm^3
• Polarizability: 20.586819 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 °C; 279°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%