5-fluoro-1-methyl-1H-indazol-3-amine

• ChemBase ID: 64499
• Molecular Formular: C8H8FN3
• Molecular Mass: 165.1676232
• Monoisotopic Mass: 165.07022549
• SMILES: n1c(c2c(n1C)ccc(c2)F)N
• Canonical SMILES: Fc1ccc2c(c1)c(N)nn2C
• InChI: InChI=1S/C8H8FN3/c1-12-7-3-2-5(9)4-6(7)8(10)11-12/h2-4H,1H3,(H2,10,11)
• InChIKey: XCPNGUIESXJDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-methyl-1H-indazol-3-amine
• IUPAC Traditional name: 5-fluoro-1-methylindazol-3-amine
• Synonyms: 5-Fluoro-1-methyl-1H-indazol-3-amine; 3-Amino-5-fluoro-1-methyl-1H-indazole; 5-Fluoro-1-methyl-1H-indazol-3-ylamine

Database IDs

• CAS Number: 171809-12-4
• MDL Number: MFCD09054760
• PubChem SID: 162030238
• PubChem CID: 15239649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.327125
• LogD (pH = 7.4): 1.3282034
• Log P: 1.3282173
• Molar Refractivity: 56.5194 cm^3
• Polarizability: 17.182009 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%