tert-butyl 3-formyl-4-hydroxy-1H-indole-1-carboxylate

• ChemBase ID: 66333
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: n1(cc(c2c(cccc12)O)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cn(c2c1c(O)ccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H15NO4/c1-14(2,3)19-13(18)15-7-9(8-16)12-10(15)5-4-6-11(12)17/h4-8,17H,1-3H3
• InChIKey: UTVZHXNPZANGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formyl-4-hydroxy-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-formyl-4-hydroxyindole-1-carboxylate
• Synonyms: 1-Boc-3-Formyl-4-hydroxyindole; 4-Hydroxyindole-3-carboxaldehyde, N-BOC protected 98%

Database IDs

• CAS Number: 404888-00-2
• MDL Number: MFCD05864720
• PubChem SID: 162032071
• PubChem CID: 11010752

CALCULATED PROPERTIES

• Acid pKa: 8.852102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.473813
• LogD (pH = 7.4): 2.459041
• Log P: 2.4740047
• Molar Refractivity: 70.4089 cm^3
• Polarizability: 27.992548 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%