3-(1H-indazol-4-yl)prop-2-enoic acid

• ChemBase ID: 87475
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1cc2c(cccc2[nH]1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cccc2c1cn[nH]2
• InChI: InChI=1S/C10H8N2O2/c13-10(14)5-4-7-2-1-3-9-8(7)6-11-12-9/h1-6H,(H,11,12)(H,13,14)
• InChIKey: JDZCHRXTQXVJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(1H-indazol-4-yl)prop-2-enoic acid
• Synonyms: trans-3-(1H-Indazol-4-yl)prop-2-enoic acid; (2E)-3-(1H-Indazol-4-yl)acrylic acid

Database IDs

• PubChem SID: 162104521
• PubChem CID: 55268826

CALCULATED PROPERTIES

• Acid pKa: 4.36707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29662663
• LogD (pH = 7.4): -1.4543798
• Log P: 1.4591482
• Molar Refractivity: 53.075 cm^3
• Polarizability: 20.50091 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant