tert-butyl 5-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 61461
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(N1Cc2c(CC1)c(O)ccc2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-8-7-11-10(9-15)5-4-6-12(11)16/h4-6,16H,7-9H2,1-3H3
• InChIKey: HOTHBGIMLRDQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-Butyl 5-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate

Database IDs

• CAS Number: 216064-48-1
• MDL Number: MFCD08275037
• PubChem SID: 162027202
• PubChem CID: 10538586

CALCULATED PROPERTIES

• Acid pKa: 9.236383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5510316
• LogD (pH = 7.4): 2.544865
• Log P: 2.551111
• Molar Refractivity: 69.5916 cm^3
• Polarizability: 26.834959 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false