4-chloro-6-(piperidin-1-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 48589
• Molecular Formular: C8H12ClN5
• Molecular Mass: 213.66738
• Monoisotopic Mass: 213.07812309
• SMILES: c1(nc(nc(n1)Cl)N)N1CCCCC1
• Canonical SMILES: Nc1nc(Cl)nc(n1)N1CCCCC1
• InChI: InChI=1S/C8H12ClN5/c9-6-11-7(10)13-8(12-6)14-4-2-1-3-5-14/h1-5H2,(H2,10,11,12,13)
• InChIKey: KGKXZXBFMYYZIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-chloro-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-Chloro-6-(1-piperidinyl)-1,3,5-triazin-2-ylamine

Database IDs

• MDL Number: MFCD06652271
• PubChem SID: 162053352
• PubChem CID: 5137221

CALCULATED PROPERTIES

• Acid pKa: 15.520838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2490387
• LogD (pH = 7.4): 2.2513094
• Log P: 2.2513385
• Molar Refractivity: 59.1832 cm^3
• Polarizability: 20.48428 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