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

• ChemBase ID: 45198
• Molecular Formular: C7H5ClN4O2
• Molecular Mass: 212.5932
• Monoisotopic Mass: 212.0101031
• SMILES: c12c([N+](=O)[O-])ccc(c1c(n[nH]2)N)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1[nH]nc2N)Cl
• InChI: InChI=1S/C7H5ClN4O2/c8-3-1-2-4(12(13)14)6-5(3)7(9)11-10-6/h1-2H,(H3,9,10,11)
• InChIKey: IUSPKTIVYGCXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193093
• PubChem SID: 162049961
• PubChem CID: 45588065

CALCULATED PROPERTIES

• Acid pKa: 13.979613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6057649
• LogD (pH = 7.4): 1.6058667
• Log P: 1.6058681
• Molar Refractivity: 53.2165 cm^3
• Polarizability: 19.609444 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236 °C; 234-236°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%