5,6-difluoro-1-methyl-1H-indazol-3-amine

• ChemBase ID: 51036
• Molecular Formular: C8H7F2N3
• Molecular Mass: 183.1580864
• Monoisotopic Mass: 183.06080368
• SMILES: c12c(nn(c1cc(c(c2)F)F)C)N
• Canonical SMILES: Fc1cc2n(C)nc(c2cc1F)N
• InChI: InChI=1S/C8H7F2N3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12-13/h2-3H,1H3,(H2,11,12)
• InChIKey: WXLSWUUBKKQGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1-methyl-1H-indazol-3-amine
• IUPAC Traditional name: 5,6-difluoro-1-methylindazol-3-amine
• Synonyms: 5,6-Difluoro-1-methyl-1H-indazol-3-amine

Database IDs

• MDL Number: MFCD14584848
• PubChem SID: 162055799
• PubChem CID: 50853281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4695988
• LogD (pH = 7.4): 1.4709026
• Log P: 1.4709193
• Molar Refractivity: 56.7358 cm^3
• Polarizability: 16.911266 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%