ethyl 3-iodo-1-methyl-1H-indazole-5-carboxylate

• ChemBase ID: 64473
• Molecular Formular: C11H11IN2O2
• Molecular Mass: 330.12171
• Monoisotopic Mass: 329.9865256
• SMILES: c12c(nn(c1ccc(c2)C(=O)OCC)C)I
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(I)nn2C
• InChI: InChI=1S/C11H11IN2O2/c1-3-16-11(15)7-4-5-9-8(6-7)10(12)13-14(9)2/h4-6H,3H2,1-2H3
• InChIKey: JEJSWZWBJRYGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-iodo-1-methyl-1H-indazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-iodo-1-methylindazole-5-carboxylate
• Synonyms: 3-Iodo-1-methyl-1H-indazole-5-carboxylic acid ethyl ester; Ethyl 3-iodo-1-methyl-1H-indazole-5-carboxylate; 3-Iodo-1-methyl-1H-indazole-5-carboxylic acid ethyl ester

Database IDs

• CAS Number: 1092351-68-2
• MDL Number: MFCD11109380
• PubChem SID: 162030212
• PubChem CID: 37818627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7418005
• LogD (pH = 7.4): 2.7418008
• Log P: 2.7418008
• Molar Refractivity: 81.1336 cm^3
• Polarizability: 27.879883 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%