1-[(tert-butoxy)carbonyl]-1H-indole-4-carboxylic acid

• ChemBase ID: 63781
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: C(=O)(c1cccc2c1ccn2C(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)c1cccc2c1ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H15NO4/c1-14(2,3)19-13(18)15-8-7-9-10(12(16)17)5-4-6-11(9)15/h4-8H,1-3H3,(H,16,17)
• InChIKey: HQSFITLRCKIRLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)indole-4-carboxylic acid
• Synonyms: 1-tert-Butoxycarbonylindole-4-carboxylic acid

Database IDs

• CAS Number: 848444-79-1
• MDL Number: MFCD09834879
• PubChem SID: 162029520
• PubChem CID: 49758850

CALCULATED PROPERTIES

• Acid pKa: 3.5107825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7413445
• LogD (pH = 7.4): -0.64948666
• Log P: 2.7226505
• Molar Refractivity: 69.1002 cm^3
• Polarizability: 27.817064 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%