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

• ChemBase ID: 51861
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(N1Cc2c(CC1)c(N)ccc2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2N)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-7-11-10(9-16)5-4-6-12(11)15/h4-6H,7-9,15H2,1-3H3
• InChIKey: SISNTWMRMJDEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-amino-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-Butyl 5-amino-1,2,3,4-tetrahydroisoquinoline-2-carboxylate; 5-AMINO-2-BOC-1,2,3,4-TETRAHYDROISOQUINOLINE

Database IDs

• CAS Number: 201150-73-4
• MDL Number: MFCD02179750
• PubChem SID: 162056624
• PubChem CID: 17750539

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.02569
• Log P: 2.0257502
• Molar Refractivity: 72.3111 cm^3
• Polarizability: 27.366188 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0209877

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.501

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%