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

• ChemBase ID: 51865
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: C(=O)(N1Cc2c(cc(C#N)cc2)CC1)OC(C)(C)C
• Canonical SMILES: N#Cc1ccc2c(c1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-7-6-12-8-11(9-16)4-5-13(12)10-17/h4-5,8H,6-7,10H2,1-3H3
• InChIKey: AEGRRYPLKCPBBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 166398-33-0
• MDL Number: MFCD11043755
• PubChem SID: 162056628
• PubChem CID: 10400292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7107725
• LogD (pH = 7.4): 2.7107725
• Log P: 2.7107725
• Molar Refractivity: 73.3323 cm^3
• Polarizability: 28.055853 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%