4-(chloromethyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 55908
• Molecular Formular: C8H12ClN5O
• Molecular Mass: 229.66678
• Monoisotopic Mass: 229.07303771
• SMILES: c1(nc(nc(n1)CCl)N)N1CCOCC1
• Canonical SMILES: ClCc1nc(N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C8H12ClN5O/c9-5-6-11-7(10)13-8(12-6)14-1-3-15-4-2-14/h1-5H2,(H2,10,11,12,13)
• InChIKey: MFAGDEITRDZSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(chloromethyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-(Chloromethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 21868-41-7
• MDL Number: MFCD01679202
• PubChem SID: 162060671
• PubChem CID: 210892

CALCULATED PROPERTIES

• Acid pKa: 15.688581
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2397527
• LogD (pH = 7.4): 1.2687838
• Log P: 1.269167
• Molar Refractivity: 59.9947 cm^3
• Polarizability: 21.062357 Å^3
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false