2-(6-nitro-1H-indazol-1-yl)acetic acid

• ChemBase ID: 257813
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: n1(ncc2c1cc([N+](=O)[O-])cc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O4/c13-9(14)5-11-8-3-7(12(15)16)2-1-6(8)4-10-11/h1-4H,5H2,(H,13,14)
• InChIKey: PDPCLJQBZJYUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-nitro-1H-indazol-1-yl)acetic acid
• IUPAC Traditional name: (6-nitroindazol-1-yl)acetic acid
• Synonyms: (6-nitro-1H-indazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09805059
• PubChem SID: 164313723
• PubChem CID: 20121146

CALCULATED PROPERTIES

• Acid pKa: 2.9729888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6525971
• LogD (pH = 7.4): -2.6401813
• Log P: 0.83795124
• Molar Refractivity: 64.6984 cm^3
• Polarizability: 20.780035 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.304

Product Information

• Purity: 95%