4-amino-6-cyclopropyl-1,3,5-triazin-2-ol

• ChemBase ID: 84444
• Molecular Formular: C6H8N4O
• Molecular Mass: 152.15392
• Monoisotopic Mass: 152.0698109
• SMILES: n1c(nc(nc1C1CC1)O)N
• Canonical SMILES: Nc1nc(O)nc(n1)C1CC1
• InChI: InChI=1S/C6H8N4O/c7-5-8-4(3-1-2-3)9-6(11)10-5/h3H,1-2H2,(H3,7,8,9,10,11)
• InChIKey: KZULJRIAAGBPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-cyclopropyl-1,3,5-triazin-2-ol
• IUPAC Traditional name: 4-amino-6-cyclopropyl-1,3,5-triazin-2-ol
• Synonyms: 4-Amino-6-cyclopropyl-1,3,5-triazin-2-ol

Database IDs

• CAS Number: 175204-67-8
• MDL Number: MFCD00052766
• PubChem SID: 162071560
• PubChem CID: 2782098

CALCULATED PROPERTIES

• Acid pKa: 14.8517
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2178749
• LogD (pH = 7.4): 1.2179197
• Log P: 1.2179203
• Molar Refractivity: 41.1185 cm^3
• Polarizability: 14.204095 Å^3
• Polar Surface Area: 84.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful