tert-butyl 4-hydroxy-3-(hydroxymethyl)-1H-indole-1-carboxylate

• ChemBase ID: 66335
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: n1(cc(c2c(cccc12)O)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1cn(c2c1c(O)ccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-7-9(8-16)12-10(15)5-4-6-11(12)17/h4-7,16-17H,8H2,1-3H3
• InChIKey: GZYOILCYQLZCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-hydroxy-3-(hydroxymethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-hydroxy-3-(hydroxymethyl)indole-1-carboxylate
• Synonyms: 1-Boc-4-Hydroxy-3-hydroxymethylindole; 4-Hydroxy-3-hydroxymethyl-1H-indole-1-carboxylic acid tert-butyl ester; 4-Hydroxy-3-(hydroxymethyl)-1H-indole, N-BOC protected 98%

Database IDs

• CAS Number: 914349-12-5
• MDL Number: MFCD05864722
• PubChem SID: 162032073
• PubChem CID: 40428539

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.9830778
• Log P: 1.9941527
• Molar Refractivity: 70.6408 cm^3
• Polarizability: 28.545708 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.984851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9940114

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%