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

• ChemBase ID: 283288
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1(C2Cc3c(NC2)cccc3)cncc1
• Canonical SMILES: c1ccc2c(c1)CC(CN2)n1cncc1
• InChI: InChI=1S/C12H13N3/c1-2-4-12-10(3-1)7-11(8-14-12)15-6-5-13-9-15/h1-6,9,11,14H,7-8H2
• InChIKey: VWTHZNXJNMCGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14632033
• PubChem SID: 180668819
• PubChem CID: 54595708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91038704
• LogD (pH = 7.4): 1.3890849
• Log P: 1.4526064
• Molar Refractivity: 61.1721 cm^3
• Polarizability: 22.515299 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.399

Product Information

• Purity: 95%