1-[(tert-butoxy)carbonyl]-5-fluoro-1H-indazole-3-carboxylic acid

• ChemBase ID: 162581
• Molecular Formular: C13H13FN2O4
• Molecular Mass: 280.2517232
• Monoisotopic Mass: 280.08593513
• SMILES: c1(ccc2c(c1)c(nn2C(=O)OC(C)(C)C)C(=O)O)F
• Canonical SMILES: Fc1ccc2c(c1)c(nn2C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H13FN2O4/c1-13(2,3)20-12(19)16-9-5-4-7(14)6-8(9)10(15-16)11(17)18/h4-6H,1-3H3,(H,17,18)
• InChIKey: OMQIWLDKTZMYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-5-fluoro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-fluoroindazole-3-carboxylic acid
• Synonyms: 5-Fluoro-1H-indazole-1,3-dicarboxylic Acid 1-(1,1-Dimethylethyl)ester; 1-Boc-5-fluoro-3-indazole-carboxylic Acid

Database IDs

• CAS Number: 886368-29-2
• PubChem SID: 162256716
• PubChem CID: 40424307

CALCULATED PROPERTIES

• Acid pKa: 3.1083744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.112638585
• LogD (pH = 7.4): -0.98471916
• Log P: 2.4755027
• Molar Refractivity: 67.8732 cm^3
• Polarizability: 26.702099 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 280-282°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - B655900

A indazolecarboxamide derivative used as 5-HT4 receptor agonist.