tert-butyl 4-amino-2,3-dihydro-1H-isoindole-2-carboxylate

• ChemBase ID: 802886
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C1N(Cc2c1cccc2N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2N)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-7-9-5-4-6-11(14)10(9)8-15/h4-6H,7-8,14H2,1-3H3
• InChIKey: PXJOFDSGLKGPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-2,3-dihydro-1H-isoindole-2-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-1,3-dihydroisoindole-2-carboxylate
• Synonyms: TERT-BUTYL 4-AMINOISOINDOLINE-2-CARBOXYLATE

Database IDs

• CAS Number: 871013-98-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7336768
• LogD (pH = 7.4): 1.7370459
• Log P: 1.737089
• Molar Refractivity: 67.5561 cm^3
• Polarizability: 25.52415 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%