3-(2-methyl-2H-indazol-6-yl)prop-2-enoic acid

• ChemBase ID: 87483
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(cc2c(n1)cc(/C=C/C(=O)O)cc2)C
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(c1)nn(c2)C
• InChI: InChI=1S/C11H10N2O2/c1-13-7-9-4-2-8(3-5-11(14)15)6-10(9)12-13/h2-7H,1H3,(H,14,15)
• InChIKey: BLROQGIFGQCVBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-2H-indazol-6-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-methylindazol-6-yl)prop-2-enoic acid
• Synonyms: trans-3-(2-Methyl-2H-indazol-6-yl)acrylic acid; (2E)-3-(2-Methyl-2H-indazol-6-yl)acrylic acid

Database IDs

• PubChem SID: 162104533
• PubChem CID: 44119292

CALCULATED PROPERTIES

• Acid pKa: 4.5378675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93310565
• LogD (pH = 7.4): -0.8390313
• Log P: 1.9392734
• Molar Refractivity: 68.0415 cm^3
• Polarizability: 22.269243 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant