methyl 2-(3-iodo-1H-indazol-1-yl)acetate

• ChemBase ID: 803562
• Molecular Formular: C10H9IN2O2
• Molecular Mass: 316.09513
• Monoisotopic Mass: 315.97087554
• SMILES: O(C(=O)Cn1nc(c2c1cccc2)I)C
• Canonical SMILES: COC(=O)Cn1nc(c2c1cccc2)I
• InChI: InChI=1S/C10H9IN2O2/c1-15-9(14)6-13-8-5-3-2-4-7(8)10(11)12-13/h2-5H,6H2,1H3
• InChIKey: ODPGUQOABUOTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-iodo-1H-indazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-iodoindazol-1-yl)acetate
• Synonyms: METHYL (3-IODO-1H-INDAZOL-1-YL)ACETATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0053928
• LogD (pH = 7.4): 2.0053933
• Log P: 2.0053933
• Molar Refractivity: 75.2134 cm^3
• Polarizability: 26.161943 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%