tert-butyl 7-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 241148
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(N1Cc2c(CC1)ccc(c2)O)OC(C)(C)C
• Canonical SMILES: Oc1ccc2c(c1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-6-10-4-5-12(16)8-11(10)9-15/h4-5,8,16H,6-7,9H2,1-3H3
• InChIKey: SVWCQVGJRNYYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-butyl 7-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate; TERT-BUTYL 7-HYDROXY-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE

Database IDs

• CAS Number: 188576-49-0
• MDL Number: MFCD08275036
• PubChem SID: 164297058
• PubChem CID: 10562576

CALCULATED PROPERTIES

• Acid pKa: 9.382643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5510542
• LogD (pH = 7.4): 2.5466409
• Log P: 2.551111
• Molar Refractivity: 69.5916 cm^3
• Polarizability: 26.834808 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.061

Product Information

• Purity: 95%; 98%