2-(6-chloropyridazin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 118707
• Molecular Formular: C13H12ClN3
• Molecular Mass: 245.70748
• Monoisotopic Mass: 245.07197508
• SMILES: N1(c2nnc(cc2)Cl)Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc(nn1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C13H12ClN3/c14-12-5-6-13(16-15-12)17-8-7-10-3-1-2-4-11(10)9-17/h1-6H,7-9H2
• InChIKey: VPPJLEVGWGHQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridazin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(6-chloropyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(6-chloropyridazin-3-yl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD08363104
• PubChem SID: 162098677
• PubChem CID: 19164215

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0667198
• LogD (pH = 7.4): 3.0668862
• Log P: 3.0668883
• Molar Refractivity: 72.2948 cm^3
• Polarizability: 25.926998 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.923

Product Information

• Purity: 95+%