tert-butyl 2-(hydroxymethyl)-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase ID: 77229
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(c2ccccc2CC1CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1Cc2c(N1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-11(9-16)8-10-6-4-5-7-12(10)15/h4-7,11,16H,8-9H2,1-3H3
• InChIKey: JNQNQSCDMKNYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(hydroxymethyl)-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
• Synonyms: tert-butyl 2-(hydroxymethyl)-1-indolinecarboxylate; (tert-Butyl) 2-(hydroxymethyl)indoline-1-carboxylate; 2-(Hydroxymethyl)indoline, N-BOC protected 97%

Database IDs

• CAS Number: 172647-87-9
• MDL Number: MFCD06411549
• PubChem SID: 162042102
• PubChem CID: 2794669

CALCULATED PROPERTIES

• Acid pKa: 15.064851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1578267
• LogD (pH = 7.4): 2.1578267
• Log P: 2.1578267
• Molar Refractivity: 68.7382 cm^3
• Polarizability: 26.83888 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-89°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%