tert-butyl 3-(hydroxymethyl)-7-nitro-1H-indole-1-carboxylate

• ChemBase ID: 66338
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: n1(cc(c2cccc(c12)[N+](=O)[O-])CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1cn(c2c1cccc2[N+](=O)[O-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H16N2O5/c1-14(2,3)21-13(18)15-7-9(8-17)10-5-4-6-11(12(10)15)16(19)20/h4-7,17H,8H2,1-3H3
• InChIKey: QVGICZVMKUNGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)-7-nitro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)-7-nitroindole-1-carboxylate
• Synonyms: tert-Butyl 3-(hydroxymethyl)-7-nitro-1H-indole-1-carboxylate; 3-(Hydroxymethyl)-7-nitro-1H-indole, N-BOC protected 98%; 1-Boc-3-Hydroxymethyl-7-nitroindole

Database IDs

• CAS Number: 914349-15-8
• MDL Number: MFCD05864725
• PubChem SID: 162032076
• PubChem CID: 40428542

CALCULATED PROPERTIES

• Acid pKa: 14.796058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2377021
• LogD (pH = 7.4): 2.2377021
• Log P: 2.2377021
• Molar Refractivity: 74.9804 cm^3
• Polarizability: 29.838789 Å^3
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%