methyl 3-iodo-1H-indazole-4-carboxylate

• ChemBase ID: 90451
• Molecular Formular: C9H7IN2O2
• Molecular Mass: 302.06855
• Monoisotopic Mass: 301.95522547
• SMILES: [nH]1c2cccc(c2c(n1)I)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1c(I)n[nH]2
• InChI: InChI=1S/C9H7IN2O2/c1-14-9(13)5-3-2-4-6-7(5)8(10)12-11-6/h2-4H,1H3,(H,11,12)
• InChIKey: ZJEHPJOGJCTNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodo-1H-indazole-4-carboxylate
• IUPAC Traditional name: methyl 3-iodo-1H-indazole-4-carboxylate
• Synonyms: 3-Iodo-4-(methoxycarbonyl)-1H-indazole; Methyl 3-iodo-1H-indazole-4-carboxylate

Database IDs

• CAS Number: 885521-54-0
• MDL Number: MFCD07781588
• PubChem SID: 162077259
• PubChem CID: 24728203

CALCULATED PROPERTIES

• Acid pKa: 9.449832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.261269
• LogD (pH = 7.4): 2.2575564
• Log P: 2.2613168
• Molar Refractivity: 61.169 cm^3
• Polarizability: 24.335814 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%