2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetic acid

• ChemBase ID: 60264
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C9H8N2O3/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10-11/h1-4,10H,5H2,(H,12,13)
• InChIKey: KMEBPFQYIKJQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetic acid
• IUPAC Traditional name: (3-oxo-1H-indazol-2-yl)acetic acid
• Synonyms: (3-Oxo-1,3-dihydro-2H-indazol-2-yl)acetic acid

Database IDs

• MDL Number: MFCD16171059
• PubChem SID: 162026005
• PubChem CID: 12359532

CALCULATED PROPERTIES

• Acid pKa: 3.428061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75799054
• LogD (pH = 7.4): -2.21417
• Log P: 1.3045027
• Molar Refractivity: 49.7403 cm^3
• Polarizability: 17.85807 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false