2-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-indazole-3-carboxylic acid

• ChemBase ID: 62613
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: n1(c(c2c(n1)cccc2)C(=O)O)C1c2c(CCC1)cccc2
• Canonical SMILES: OC(=O)c1c2ccccc2nn1C1CCCc2c1cccc2
• InChI: InChI=1S/C18H16N2O2/c21-18(22)17-14-9-3-4-10-15(14)19-20(17)16-11-5-7-12-6-1-2-8-13(12)16/h1-4,6,8-10,16H,5,7,11H2,(H,21,22)
• InChIKey: PHBVFAFYPLRGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-indazole-3-carboxylic acid
• IUPAC Traditional name: 2-(1,2,3,4-tetrahydronaphthalen-1-yl)indazole-3-carboxylic acid
• Synonyms: 2-(1,2,3,4-Tetrahydro-naphthalen-1-yl)-2H-indazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD15143089
• PubChem SID: 162028352
• PubChem CID: 45917941

CALCULATED PROPERTIES

• Acid pKa: 3.419823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9981285
• LogD (pH = 7.4): 0.66931534
• Log P: 4.067283
• Molar Refractivity: 94.9677 cm^3
• Polarizability: 33.06761 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false