5-bromo-N-methyl-1H-indazol-3-amine

• ChemBase ID: 63148
• Molecular Formular: C8H8BrN3
• Molecular Mass: 226.07322
• Monoisotopic Mass: 224.99015927
• SMILES: [nH]1nc(NC)c2c1ccc(c2)Br
• Canonical SMILES: CNc1n[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C8H8BrN3/c1-10-8-6-4-5(9)2-3-7(6)11-12-8/h2-4H,1H3,(H2,10,11,12)
• InChIKey: IXCLPEJUNPPZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-methyl-1H-indazol-3-amine
• IUPAC Traditional name: 5-bromo-N-methyl-1H-indazol-3-amine
• Synonyms: 3-Methylamino-5-bromo-1H-pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 1289189-96-3
• MDL Number: MFCD18432771
• PubChem SID: 162028887
• PubChem CID: 66521724

CALCULATED PROPERTIES

• Acid pKa: 15.174691
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1313727
• LogD (pH = 7.4): 2.1322844
• Log P: 2.132296
• Molar Refractivity: 54.2032 cm^3
• Polarizability: 20.343697 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%