3-(1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 272536
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(ncc[nH]1)C1NCc2c(C1)cccc2
• Canonical SMILES: c1ccc2c(c1)CC(NC2)c1ncc[nH]1
• InChI: InChI=1S/C12H13N3/c1-2-4-10-8-15-11(7-9(10)3-1)12-13-5-6-14-12/h1-6,11,15H,7-8H2,(H,13,14)
• InChIKey: LVXGKCQDNDGCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 3-(1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD12114499
• PubChem SID: 164328446
• PubChem CID: 11469698

CALCULATED PROPERTIES

• Acid pKa: 12.535154
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.025112987
• LogD (pH = 7.4): 1.2872173
• Log P: 1.4626089
• Molar Refractivity: 59.2553 cm^3
• Polarizability: 22.985767 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%