ethyl 2-(5-fluoro-1H-indazol-3-yl)acetate

• ChemBase ID: 118289
• Molecular Formular: C11H11FN2O2
• Molecular Mass: 222.2156432
• Monoisotopic Mass: 222.08045582
• SMILES: n1c(c2c([nH]1)ccc(c2)F)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1n[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C11H11FN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14)
• InChIKey: RLQKHYIJSNFESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-fluoro-1H-indazol-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-fluoro-1H-indazol-3-yl)acetate
• Synonyms: ethyl (5-fluoro-1H-indazol-3-yl)acetate; (5-FLUORO-1H-INDAZOL-3-YL)-ACETIC ACID ETHYL ESTER

Database IDs

• MDL Number: MFCD06739128
• PubChem SID: 162089900
• PubChem CID: 53441161

CALCULATED PROPERTIES

• Acid pKa: 10.825779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9652985
• LogD (pH = 7.4): 1.9651512
• Log P: 1.9653102
• Molar Refractivity: 56.7428 cm^3
• Polarizability: 22.439753 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.455

Product Information

• Purity: 95+%; 98%