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

• ChemBase ID: 87509
• Molecular Formular: C8H8ClN3
• Molecular Mass: 181.62222
• Monoisotopic Mass: 181.04067495
• SMILES: n1(c2cccc(c2c(n1)N)Cl)C
• Canonical SMILES: Clc1cccc2c1c(N)nn2C
• InChI: InChI=1S/C8H8ClN3/c1-12-6-4-2-3-5(9)7(6)8(10)11-12/h2-4H,1H3,(H2,10,11)
• InChIKey: QAPUYNUPNBARPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-1H-indazol-3-amine
• IUPAC Traditional name: 4-chloro-1-methylindazol-3-amine
• Synonyms: 4-Chloro-1-methyl-1H-indazol-3-amine; 3-Amino-4-chloro-1-methyl-1H-indazole; 4-chloro-1-methyl-1H-indazol-3-amine

Database IDs

• CAS Number: 959240-93-8
• MDL Number: MFCD09864571
• PubChem SID: 162074549
• PubChem CID: 28064848

CALCULATED PROPERTIES

• Acid pKa: 19.589289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7889371
• LogD (pH = 7.4): 1.7895522
• Log P: 1.78956
• Molar Refractivity: 61.1078 cm^3
• Polarizability: 19.407305 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon