tert-butyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 51868
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(N1Cc2c(cc(cc2)O)CC1)OC(C)(C)C
• Canonical SMILES: Oc1ccc2c(c1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15/h4-5,8,16H,6-7,9H2,1-3H3
• InChIKey: IVHHZZKGSYGTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-Butyl 6-hydroxy-3,4-dihydro-2(1H)-isoquinolinecarboxylate; tert-Butyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate; tert-butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid tert-Butyl Ester

Database IDs

• CAS Number: 158984-83-9
• MDL Number: MFCD08275034
• PubChem SID: 162056631
• PubChem CID: 10060623

CALCULATED PROPERTIES

• Acid pKa: 9.414465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5510583
• LogD (pH = 7.4): 2.546955
• Log P: 2.551111
• Molar Refractivity: 69.5916 cm^3
• Polarizability: 26.834799 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100 °C; 99-100°C
• Partition Coefficient: 2.659

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95+%; 98%