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

• ChemBase ID: 60857
• Molecular Formular: C8H13N5
• Molecular Mass: 179.22232
• Monoisotopic Mass: 179.11709544
• SMILES: c1(nc(ncn1)N)N1CCCCC1
• Canonical SMILES: Nc1ncnc(n1)N1CCCCC1
• InChI: InChI=1S/C8H13N5/c9-7-10-6-11-8(12-7)13-4-2-1-3-5-13/h6H,1-5H2,(H2,9,10,11,12)
• InChIKey: GFKADPKWCIVAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(piperidin-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-Piperidin-1-yl-1,3,5-triazin-2-amine; 4-(1-piperidinyl)-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 32330-92-0
• MDL Number: MFCD08361954
• PubChem SID: 162026598
• PubChem CID: 12375054

CALCULATED PROPERTIES

• Acid pKa: 15.8293915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1140586
• LogD (pH = 7.4): 1.3389857
• Log P: 1.3427881
• Molar Refractivity: 53.6846 cm^3
• Polarizability: 18.42829 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