5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 18200
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: c1(c2c([nH]n1)CCC(C2)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1CC(CC2)C(C)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)7-4-5-9-8(6-7)10(11(15)16)14-13-9/h7H,4-6H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: SUXLFEALYPIVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• Synonyms: 5-(tert-butyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid; 5-tert-Butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 650603-95-5
• MDL Number: MFCD03452612
• PubChem SID: 160981507
• PubChem CID: 3240332

CALCULATED PROPERTIES

• Acid pKa: 3.1587496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.53679895
• LogD (pH = 7.4): -0.5970942
• Log P: 2.855865
• Molar Refractivity: 62.3166 cm^3
• Polarizability: 23.340948 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false