methyl 3-iodo-1H-indazole-6-carboxylate

• ChemBase ID: 64987
• Molecular Formular: C9H7IN2O2
• Molecular Mass: 302.06855
• Monoisotopic Mass: 301.95522547
• SMILES: c1c(cc2[nH]nc(c2c1)I)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]nc2I
• InChI: InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h2-4H,1H3,(H,11,12)
• InChIKey: VSXHXVGWOSYULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodo-1H-indazole-6-carboxylate
• IUPAC Traditional name: methyl 3-iodo-1H-indazole-6-carboxylate
• Synonyms: 3-Iodo-1H-indazole-6-carboxylic acid methyl ester; 3-Iodo-6-(methoxycarbonyl)-1H-indazole; Methyl 3-iodo-1H-indazole-6-carboxylate

Database IDs

• CAS Number: 885518-82-1
• MDL Number: MFCD07781616
• PubChem SID: 162030726
• PubChem CID: 24728228

CALCULATED PROPERTIES

• Acid pKa: 9.283968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2612467
• LogD (pH = 7.4): 2.255819
• Log P: 2.2613168
• Molar Refractivity: 61.169 cm^3
• Polarizability: 24.332201 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%