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

• ChemBase ID: 48595
• Molecular Formular: C9H14ClN5
• Molecular Mass: 227.69396
• Monoisotopic Mass: 227.09377315
• SMILES: c1(nc(nc(n1)Cl)N)N1C(C)CCCC1
• Canonical SMILES: Nc1nc(Cl)nc(n1)N1CCCCC1C
• InChI: InChI=1S/C9H14ClN5/c1-6-4-2-3-5-15(6)9-13-7(10)12-8(11)14-9/h6H,2-5H2,1H3,(H2,11,12,13,14)
• InChIKey: MOCIDGCPSDMNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561891
• PubChem SID: 162053358
• PubChem CID: 53410092

CALCULATED PROPERTIES

• Acid pKa: 15.517045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6657681
• LogD (pH = 7.4): 2.6678865
• Log P: 2.6679134
• Molar Refractivity: 63.602 cm^3
• Polarizability: 22.310444 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