1,3,5-triazin-2-amine

• ChemBase ID: 60614
• Molecular Formular: C3H4N4
• Molecular Mass: 96.09066
• Monoisotopic Mass: 96.04359615
• SMILES: c1ncnc(n1)N
• Canonical SMILES: Nc1ncncn1
• InChI: InChI=1S/C3H4N4/c4-3-6-1-5-2-7-3/h1-2H,(H2,4,5,6,7)
• InChIKey: KCZIUKYAJJEIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazin-2-amine
• IUPAC Traditional name: 1,3,5-triazin-2-amine
• Synonyms: 1,3,5-Triazin-2-amine; 1,3,5-Triazin-2-amine; 2-Amino-1,3,5-triazine

Database IDs

• CAS Number: 4122-04-7
• MDL Number: MFCD00023179
• PubChem SID: 162026355
• PubChem CID: 20077

CALCULATED PROPERTIES

• Acid pKa: 15.565917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29513824
• LogD (pH = 7.4): -0.2944171
• Log P: -0.2944079
• Molar Refractivity: 27.168 cm^3
• Polarizability: 8.846189 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-224°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%