1-(oxan-2-yl)-1H-indazole-4-carboxylic acid

• ChemBase ID: 87331
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: O1CCCCC1n1c2cccc(c2cn1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1cnn2C1CCCCO1
• InChI: InChI=1S/C13H14N2O3/c16-13(17)9-4-3-5-11-10(9)8-14-15(11)12-6-1-2-7-18-12/h3-5,8,12H,1-2,6-7H2,(H,16,17)
• InChIKey: SFBZBDJWQOVUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-2-yl)-1H-indazole-4-carboxylic acid
• IUPAC Traditional name: 1-(oxan-2-yl)indazole-4-carboxylic acid
• Synonyms: 4-Carboxy-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole; 2-(4-Carboxy-1H-indazol-1-yl)tetrahydro-2H-pyran; 1-(Tetrahydro-2H-pyran-2-yl)-1H-indazole-4-carboxylic acid

Database IDs

• CAS Number: 1000576-23-7
• MDL Number: MFCD09870059
• PubChem SID: 162074437
• PubChem CID: 44118217

CALCULATED PROPERTIES

• Acid pKa: 3.3323333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1743584
• LogD (pH = 7.4): -1.4410006
• Log P: 1.9781339
• Molar Refractivity: 76.5788 cm^3
• Polarizability: 26.14439 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant