N-tert-butyl-4,6-dichloro-1,3,5-triazin-2-amine

• ChemBase ID: 163200
• Molecular Formular: C7H10Cl2N4
• Molecular Mass: 221.0871
• Monoisotopic Mass: 220.0282517
• SMILES: c1(nc(nc(n1)Cl)Cl)NC(C)(C)C
• Canonical SMILES: CC(Nc1nc(Cl)nc(n1)Cl)(C)C
• InChI: InChI=1S/C7H10Cl2N4/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H,10,11,12,13)
• InChIKey: ASPFUMMXOGOLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4,6-dichloro-1,3,5-triazin-2-amine
• IUPAC Traditional name: N-tert-butyl-4,6-dichloro-1,3,5-triazin-2-amine
• Synonyms: tert-Butyl-(4,6-dichloro-[1,3,5]triazin-2-yl)-amine; 2-(tert-Butylamino)-4,6-dichloro-1,3,5-triazine; N-(tert-butyl)-4,6-dichloro-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 27282-85-5
• MDL Number: MFCD00466447
• PubChem SID: 162257335
• PubChem CID: 176454

CALCULATED PROPERTIES

• Acid pKa: 13.8023615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8783565
• LogD (pH = 7.4): 2.8783565
• Log P: 2.8783565
• Molar Refractivity: 57.4642 cm^3
• Polarizability: 20.281364 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid