2-(5-nitro-1H-indazol-3-yl)acetic acid

• ChemBase ID: 803539
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: C(C(=O)O)c1n[nH]c2ccc(cc12)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cc1n[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O4/c13-9(14)4-8-6-3-5(12(15)16)1-2-7(6)10-11-8/h1-3H,4H2,(H,10,11)(H,13,14)
• InChIKey: CRZFFTGXDWPTSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitro-1H-indazol-3-yl)acetic acid
• IUPAC Traditional name: (5-nitro-1H-indazol-3-yl)acetic acid
• Synonyms: (5-NITRO-1H-INDAZOL-3-YL)ACETIC ACID

Database IDs

• CAS Number: 49820-88-4

CALCULATED PROPERTIES

• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.2932723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9298615
• LogD (pH = 7.4): -2.1683722
• Log P: 1.2598904
• Molar Refractivity: 53.3292 cm^3
• Polarizability: 20.775562 Å^3

PROPERTIES

Product Information

• Purity: 98%