tert-butyl 5-amino-2,3-dihydro-1H-isoindole-2-carboxylate

• ChemBase ID: 287499
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: O=C(N1Cc2c(cc(N)cc2)C1)OC(C)(C)C
• Canonical SMILES: Nc1ccc2c(c1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8,14H2,1-3H3
• InChIKey: WJFWIRWHYIDBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-amino-2,3-dihydro-1H-isoindole-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate
• Synonyms: tert-Butyl 5-aminoisoindoline-2-carboxylate

Database IDs

• CAS Number: 264916-06-5
• MDL Number: MFCD08234717
• PubChem SID: 180673030
• PubChem CID: 22591361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7191815
• LogD (pH = 7.4): 1.7368588
• Log P: 1.737089
• Molar Refractivity: 67.5561 cm^3
• Polarizability: 25.523869 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%