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

• ChemBase ID: 294777
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: O=C(N1Cc2c(cc(O)cc2)C1)OC(C)(C)C
• Canonical SMILES: Oc1ccc2c(c1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h4-6,15H,7-8H2,1-3H3
• InChIKey: QLHANXZSEULFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 226070-47-9
• MDL Number: MFCD10700132
• PubChem SID: 180680308
• PubChem CID: 18630963

CALCULATED PROPERTIES

• Acid pKa: 9.366674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.262391
• LogD (pH = 7.4): 2.2578132
• Log P: 2.2624497
• Molar Refractivity: 64.8366 cm^3
• Polarizability: 24.994993 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%