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

• ChemBase ID: 812734
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1nn(c2ccc(cc12)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)cnn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14N2O4/c1-13(2,3)19-12(18)15-10-5-4-8(11(16)17)6-9(10)7-14-15/h4-7H,1-3H3,(H,16,17)
• InChIKey: LGQRJONGMRONKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-1H-indazole-5-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)indazole-5-carboxylic acid
• Synonyms: 1-BOC-5-INDAZOLECARBOXYLIC ACID

Database IDs

• CAS Number: 885954-14-3

CALCULATED PROPERTIES

• Acid pKa: 3.6279407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07855344
• LogD (pH = 7.4): -1.3861337
• Log P: 1.9469504
• Molar Refractivity: 68.0288 cm^3
• Polarizability: 26.95137 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%