2-(6-amino-1H-indazol-3-yl)acetate

• ChemBase ID: 803561
• Molecular Formular: C9H8N3O2-
• Molecular Mass: 190.17872
• Monoisotopic Mass: 190.06165151
• SMILES: C(C(=O)[O-])c1n[nH]c2cc(ccc12)N
• Canonical SMILES: [O-]C(=O)Cc1n[nH]c2c1ccc(c2)N
• InChI: InChI=1S/C9H9N3O2/c10-5-1-2-6-7(3-5)11-12-8(6)4-9(13)14/h1-3H,4,10H2,(H,11,12)(H,13,14)/p-1
• InChIKey: BWOZAPHKNSKCHG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-1H-indazol-3-yl)acetate
• IUPAC Traditional name: 2-(6-amino-1H-indazol-3-yl)acetate
• Synonyms: 6-AMINO (1H)INDAZOLE-3-METHYLCARBOXYLATE

Database IDs

• CAS Number: 851652-52-3

CALCULATED PROPERTIES

• Acid pKa: 4.42347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8736972
• LogD (pH = 7.4): -2.564429
• Log P: 0.060838286
• Molar Refractivity: 62.5462 cm^3
• Polarizability: 19.856186 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%