tert-butyl 6-amino-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase ID: 31671
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(=O)OC(C)(C)C)c2cc(N)ccc2CC1
• Canonical SMILES: O=C(N1CCc2c1cc(N)cc2)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15/h4-5,8H,6-7,14H2,1-3H3
• InChIKey: NWVDKZOUGBMLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-amino-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-amino-2,3-dihydroindole-1-carboxylate
• Synonyms: 6-Amino-2,3-dihydro-indole-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 129488-00-2
• MDL Number: MFCD08059271
• PubChem SID: 160994978
• PubChem CID: 21936857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9508016
• LogD (pH = 7.4): 1.9591284
• Log P: 1.9592355
• Molar Refractivity: 67.4761 cm^3
• Polarizability: 25.514597 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%