methyl 3-iodo-1H-indazole-7-carboxylate

• ChemBase ID: 804968
• Molecular Formular: C9H7IN2O2
• Molecular Mass: 302.06855
• Monoisotopic Mass: 301.95522547
• SMILES: c1(n[nH]c2c(cccc12)C(=O)OC)I
• Canonical SMILES: COC(=O)c1cccc2c1[nH]nc2I
• InChI: InChI=1S/C9H7IN2O2/c1-14-9(13)6-4-2-3-5-7(6)11-12-8(5)10/h2-4H,1H3,(H,11,12)
• InChIKey: BGYFLVURLOZQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodo-1H-indazole-7-carboxylate
• IUPAC Traditional name: methyl 3-iodo-1H-indazole-7-carboxylate
• Synonyms: METHYL 3-IODO-1H-INDAZOLE-7-CARBOXYLATE

Database IDs

• CAS Number: 944899-05-2

CALCULATED PROPERTIES

• Log P: 2.2613168
• Molar Refractivity: 61.169 cm^3
• Polarizability: 24.33471 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.196878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2612314
• LogD (pH = 7.4): 2.2546082

PROPERTIES

Product Information

• Purity: 98%