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

• ChemBase ID: 60860
• Molecular Formular: C12H13N5
• Molecular Mass: 227.26512
• Monoisotopic Mass: 227.11709544
• SMILES: c1(nc(ncn1)N)N1c2c(CCC1)cccc2
• Canonical SMILES: Nc1ncnc(n1)N1CCCc2c1cccc2
• InChI: InChI=1S/C12H13N5/c13-11-14-8-15-12(16-11)17-7-3-5-9-4-1-2-6-10(9)17/h1-2,4,6,8H,3,5,7H2,(H2,13,14,15,16)
• InChIKey: LGILJKNUTIFEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,4-tetrahydroquinolin-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(3,4-dihydro-2H-quinolin-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-(3,4-Dihydroquinolin-1(2H)-yl)-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD07157552
• PubChem SID: 162026601
• PubChem CID: 6461821

CALCULATED PROPERTIES

• Acid pKa: 15.745155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5239084
• LogD (pH = 7.4): 2.5323286
• Log P: 2.532437
• Molar Refractivity: 68.4075 cm^3
• Polarizability: 24.236189 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