5-bromo-N,N-dimethyl-1H-indazol-3-amine

• ChemBase ID: 291208
• Molecular Formular: C9H10BrN3
• Molecular Mass: 240.0998
• Monoisotopic Mass: 239.00580934
• SMILES: CN(C)c1n[nH]c2c1cc(Br)cc2
• Canonical SMILES: CN(c1n[nH]c2c1cc(Br)cc2)C
• InChI: InChI=1S/C9H10BrN3/c1-13(2)9-7-5-6(10)3-4-8(7)11-12-9/h3-5H,1-2H3,(H,11,12)
• InChIKey: UTLXGPHHSUKKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,N-dimethyl-1H-indazol-3-amine
• IUPAC Traditional name: 5-bromo-N,N-dimethyl-1H-indazol-3-amine
• Synonyms: 5-Bromo-N,N-dimethyl-1H-indazol-3-amine

Database IDs

• CAS Number: 552331-32-5
• MDL Number: MFCD13176999
• PubChem SID: 180676739
• PubChem CID: 22607517

CALCULATED PROPERTIES

• Acid pKa: 15.119879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.766817
• LogD (pH = 7.4): 2.7675524
• Log P: 2.7675617
• Molar Refractivity: 58.438 cm^3
• Polarizability: 22.16854 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%