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

• ChemBase ID: 64498
• Molecular Formular: C8H8FN3
• Molecular Mass: 165.1676232
• Monoisotopic Mass: 165.07022549
• SMILES: c1(nn(c2c1c(F)ccc2)C)N
• Canonical SMILES: Fc1cccc2c1c(N)nn2C
• InChI: InChI=1S/C8H8FN3/c1-12-6-4-2-3-5(9)7(6)8(10)11-12/h2-4H,1H3,(H2,10,11)
• InChIKey: QKOXHOSIONDOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-methyl-1H-indazol-3-amine
• IUPAC Traditional name: 4-fluoro-1-methylindazol-3-amine
• Synonyms: 4-Fluoro-1-methyl-1H-indazol-3-ylamine; 4-Fluoro-1-methyl-1H-indazol-3-amine; 3-Amino-4-fluoro-1-methyl-1H-indazole

Database IDs

• CAS Number: 162502-44-5
• MDL Number: MFCD11109397
• PubChem SID: 162030237
• PubChem CID: 15239648

CALCULATED PROPERTIES

• Acid pKa: 19.07258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3274605
• LogD (pH = 7.4): 1.3282077
• Log P: 1.3282173
• Molar Refractivity: 56.5194 cm^3
• Polarizability: 17.185722 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C

Safety Information

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

Product Information

• Purity: 98%