4-chloro-1-methyl-7-nitro-1H-indazol-3-amine

• ChemBase ID: 45197
• Molecular Formular: C8H7ClN4O2
• Molecular Mass: 226.61978
• Monoisotopic Mass: 226.02575316
• SMILES: c1cc(c2c(c1Cl)c(nn2C)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1n(C)nc2N)Cl
• InChI: InChI=1S/C8H7ClN4O2/c1-12-7-5(13(14)15)3-2-4(9)6(7)8(10)11-12/h2-3H,1H3,(H2,10,11)
• InChIKey: XQIZZXZPBIMBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-7-nitro-1H-indazol-3-amine
• IUPAC Traditional name: 4-chloro-1-methyl-7-nitroindazol-3-amine
• Synonyms: 4-Chloro-1-methyl-7-nitro-1H-indazol-3-amine

Database IDs

• MDL Number: MFCD13193092
• PubChem SID: 162049960
• PubChem CID: 45588078

CALCULATED PROPERTIES

• Acid pKa: 18.27591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7294714
• LogD (pH = 7.4): 1.7295433
• Log P: 1.7295442
• Molar Refractivity: 68.4325 cm^3
• Polarizability: 21.358538 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 189 °C; 186-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%