1-(oxan-2-yl)-1H-indazole-5-carboxylic acid

• ChemBase ID: 64345
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(ncc2c1ccc(C(=O)O)c2)C1OCCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)cnn2C1CCCCO1
• InChI: InChI=1S/C13H14N2O3/c16-13(17)9-4-5-11-10(7-9)8-14-15(11)12-3-1-2-6-18-12/h4-5,7-8,12H,1-3,6H2,(H,16,17)
• InChIKey: MNUJUQSXOGLRNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-2-yl)-1H-indazole-5-carboxylic acid
• IUPAC Traditional name: 1-(oxan-2-yl)indazole-5-carboxylic acid
• Synonyms: 5-Carboxy-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole; 1-(Tetrahydro-2H-pyran-2-yl)-1H-indazole-5-carboxylic acid; 1-(Tetrahydropyranyl)-1H-indazole-5-carboxylic acid

Database IDs

• CAS Number: 1000576-28-2
• MDL Number: MFCD09870060
• PubChem SID: 162030084
• PubChem CID: 44118218

CALCULATED PROPERTIES

• Acid pKa: 3.9527688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4231507
• LogD (pH = 7.4): -1.2074555
• Log P: 1.9781339
• Molar Refractivity: 76.5788 cm^3
• Polarizability: 26.137476 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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