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

• ChemBase ID: 48590
• Molecular Formular: C7H10ClN5O
• Molecular Mass: 215.6402
• Monoisotopic Mass: 215.05738765
• SMILES: c1(nc(nc(n1)Cl)N)N1CCOCC1
• Canonical SMILES: Nc1nc(Cl)nc(n1)N1CCOCC1
• InChI: InChI=1S/C7H10ClN5O/c8-5-10-6(9)12-7(11-5)13-1-3-14-4-2-13/h1-4H2,(H2,9,10,11,12)
• InChIKey: IVJTYIASKMMHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-chloro-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-Chloro-6-(4-morpholinyl)-1,3,5-triazin-2-ylamine

Database IDs

• MDL Number: MFCD00493914
• PubChem SID: 162053353
• PubChem CID: 13950063

CALCULATED PROPERTIES

• Acid pKa: 15.515033
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1804001
• LogD (pH = 7.4): 1.1824458
• Log P: 1.1824719
• Molar Refractivity: 56.1157 cm^3
• Polarizability: 19.417376 Å^3
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false