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

• ChemBase ID: 60859
• Molecular Formular: C7H11N5O
• Molecular Mass: 181.19514
• Monoisotopic Mass: 181.09636
• SMILES: c1(nc(ncn1)N)N1CCOCC1
• Canonical SMILES: Nc1ncnc(n1)N1CCOCC1
• InChI: InChI=1S/C7H11N5O/c8-6-9-5-10-7(11-6)12-1-3-13-4-2-12/h5H,1-4H2,(H2,8,9,10,11)
• InChIKey: QEJUSHCHCOTTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(morpholin-4-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-(4-Morpholinyl)-1,3,5-triazin-2-amine; 4-(4-morpholinyl)-1,3,5-triazin-2-amine; 4-Morpholin-4-yl-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 2045-25-2
• MDL Number: MFCD00023307
• PubChem SID: 162026600
• PubChem CID: 97267

CALCULATED PROPERTIES

• Acid pKa: 15.823294
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.062513255
• LogD (pH = 7.4): 0.27048323
• Log P: 0.27392152
• Molar Refractivity: 50.6171 cm^3
• Polarizability: 17.33728 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

Product Information

• Empirical Formula (Hill Notation): C7H11N5O

DETAILS

Sigma Aldrich - CBR00178

Other Notes
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Legal Information
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