tert-butyl 5-amino-1H-indole-1-carboxylate

• ChemBase ID: 66672
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1(ccc2cc(ccc12)N)C(=O)OC(C)(C)C
• Canonical SMILES: Nc1ccc2c(c1)ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,14H2,1-3H3
• InChIKey: KYCVRKPFNLCHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-amino-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-aminoindole-1-carboxylate
• Synonyms: 1-Boc-5-Aminoindole; tert-Butyl 5-amino-1H-indole-1-carboxylate; 5-Amino-1H-indole, N1-BOC protected

Database IDs

• CAS Number: 166104-20-7
• MDL Number: MFCD04114746
• PubChem SID: 162032409
• PubChem CID: 11593831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2312934
• LogD (pH = 7.4): 2.2360804
• Log P: 2.2361417
• Molar Refractivity: 66.5444 cm^3
• Polarizability: 26.62716 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%