2-(5-bromo-1H-indazol-1-yl)acetic acid

• ChemBase ID: 803565
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: C(C(=O)O)n1ncc2c1ccc(c2)Br
• Canonical SMILES: OC(=O)Cn1ncc2c1ccc(c2)Br
• InChI: InChI=1S/C9H7BrN2O2/c10-7-1-2-8-6(3-7)4-11-12(8)5-9(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: GKGNIVHBVPXRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indazol-1-yl)acetic acid
• IUPAC Traditional name: (5-bromoindazol-1-yl)acetic acid
• Synonyms: (5-BROMO-1H-INDAZOL-1-YL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.9511995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8459341
• LogD (pH = 7.4): -1.814072
• Log P: 1.6667197
• Molar Refractivity: 64.9965 cm^3
• Polarizability: 21.673851 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%