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

• ChemBase ID: 67807
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C1N(CCc2ccc(cc12)N)C(=O)OC(C)(C)C
• Canonical SMILES: Nc1ccc2c(c1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3
• InChIKey: AGRBXKCSGCUXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 171049-41-5
• MDL Number: MFCD04973401
• PubChem SID: 162033542
• PubChem CID: 22061016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0056784
• LogD (pH = 7.4): 2.0254917
• Log P: 2.0257502
• Molar Refractivity: 72.3111 cm^3
• Polarizability: 27.366014 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.501

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%