1-[4-chloro-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 78731
• Molecular Formular: C16H18ClN5
• Molecular Mass: 315.80062
• Monoisotopic Mass: 315.12507328
• SMILES: n1c(nc(nc1N1CCCC1)Cl)N1c2c(cccc2)CCC1
• Canonical SMILES: Clc1nc(nc(n1)N1CCCc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C16H18ClN5/c17-14-18-15(21-9-3-4-10-21)20-16(19-14)22-11-5-7-12-6-1-2-8-13(12)22/h1-2,6,8H,3-5,7,9-11H2
• InChIKey: ZGDMDQAOPZIVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-[4-chloro-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl]-3,4-dihydro-2H-quinoline
• Synonyms: 1-(4-Chloro-6-tetrahydro-1H-pyrrol-1-yl-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD00115631
• PubChem SID: 162043494
• PubChem CID: 2774191

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.783735
• LogD (pH = 7.4): 4.7837543
• Log P: 4.783755
• Molar Refractivity: 91.1753 cm^3
• Polarizability: 32.8864 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-132°C

Safety Information

• Storage Warning: Harmful