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

• ChemBase ID: 60861
• Molecular Formular: C7H11N5
• Molecular Mass: 165.19574
• Monoisotopic Mass: 165.10144538
• SMILES: c1(nc(ncn1)N)N1CCCC1
• Canonical SMILES: Nc1ncnc(n1)N1CCCC1
• InChI: InChI=1S/C7H11N5/c8-6-9-5-10-7(11-6)12-3-1-2-4-12/h5H,1-4H2,(H2,8,9,10,11)
• InChIKey: ONXNQJXJUWNGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-Pyrrolidin-1-yl-1,3,5-triazin-2-amine; 4-(1-pyrrolidinyl)-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 940980-96-1
• MDL Number: MFCD09864540
• PubChem SID: 162026602
• PubChem CID: 16641392

CALCULATED PROPERTIES

• Acid pKa: 15.82939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66949606
• LogD (pH = 7.4): 0.8944171
• Log P: 0.8982194
• Molar Refractivity: 49.0836 cm^3
• Polarizability: 16.596912 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false