1-benzyl-1,2,3,4-tetrahydroisoquinoline; sulfuric acid

• ChemBase ID: 243364
• Molecular Formular: C16H19NO4S
• Molecular Mass: 321.39136
• Monoisotopic Mass: 321.10347909
• SMILES: S(=O)(=O)(O)O.C1(c2c(CCN1)cccc2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1NCCc2c1cccc2.OS(=O)(=O)O
• InChI: InChI=1S/C16H17N.H2O4S/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16;1-5(2,3)4/h1-9,16-17H,10-12H2;(H2,1,2,3,4)
• InChIKey: LUFRTTSGDKBEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,2,3,4-tetrahydroisoquinoline; sulfuric acid
• IUPAC Traditional name: 1BnTIQ; sulfuric acid
• Synonyms: 1-benzyl-1,2,3,4-tetrahydroisoquinoline; sulfuric acid

Database IDs

• MDL Number: MFCD22578658
• PubChem SID: 164299274
• PubChem CID: 71757237

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46666107
• LogD (pH = 7.4): 1.5354242
• Log P: 3.6443846
• Molar Refractivity: 71.6534 cm^3
• Polarizability: 28.023153 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.532

Product Information

• Purity: 95%