methyl 3-formyl-1H-indazole-5-carboxylate

• ChemBase ID: 803547
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(n[nH]c2ccc(cc12)C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1cc2c(C=O)n[nH]c2cc1
• InChI: InChI=1S/C10H8N2O3/c1-15-10(14)6-2-3-8-7(4-6)9(5-13)12-11-8/h2-5H,1H3,(H,11,12)
• InChIKey: ASNIOVVZBFNGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formyl-1H-indazole-5-carboxylate
• IUPAC Traditional name: methyl 3-formyl-1H-indazole-5-carboxylate
• Synonyms: 1H-INDAZOLE-5-CARBOXYLIC ACID, 3-FORMYL-, METHYL ESTER

Database IDs

• CAS Number: 797804-50-3

CALCULATED PROPERTIES

• Acid pKa: 9.683063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6868021
• LogD (pH = 7.4): 1.6846281
• Log P: 1.6868302
• Molar Refractivity: 54.2972 cm^3
• Polarizability: 20.976397 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%