4-chloro-6-(1,2,3,4-tetrahydroquinolin-1-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 48611
• Molecular Formular: C12H12ClN5
• Molecular Mass: 261.71018
• Monoisotopic Mass: 261.07812309
• SMILES: c1(nc(nc(n1)Cl)N)N1c2c(CCC1)cccc2
• Canonical SMILES: Nc1nc(Cl)nc(n1)N1CCCc2c1cccc2
• InChI: InChI=1S/C12H12ClN5/c13-10-15-11(14)17-12(16-10)18-7-3-5-8-4-1-2-6-9(8)18/h1-2,4,6H,3,5,7H2,(H2,14,15,16,17)
• InChIKey: VHSITIYKDUQYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(1,2,3,4-tetrahydroquinolin-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-chloro-6-(3,4-dihydro-2H-quinolin-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-Chloro-6-[3,4-dihydro-1(2H)-quinolinyl]-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD13561906
• PubChem SID: 162053374
• PubChem CID: 53410099

CALCULATED PROPERTIES

• Acid pKa: 15.44072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.440941
• LogD (pH = 7.4): 3.4409869
• Log P: 3.4409873
• Molar Refractivity: 73.9061 cm^3
• Polarizability: 26.265001 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false