N-(2-aminoethyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 41005
• Molecular Formular: C8H9ClF3N3
• Molecular Mass: 239.6253696
• Monoisotopic Mass: 239.04370964
• SMILES: c1(cnc(c(c1)Cl)NCCN)C(F)(F)F
• Canonical SMILES: NCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H9ClF3N3/c9-6-3-5(8(10,11)12)4-15-7(6)14-2-1-13/h3-4H,1-2,13H2,(H,14,15)
• InChIKey: QNCJTOXEHSOJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-(2-aminoethyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N~1~-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-ethanediamine; N1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine; N-(2-aminoethyl)-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amine

Database IDs

• CAS Number: 219478-19-0
• MDL Number: MFCD00099696
• PubChem SID: 162045768
• PubChem CID: 2767079

CALCULATED PROPERTIES

• Acid pKa: 18.44686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4910557
• LogD (pH = 7.4): -0.64828986
• Log P: 1.5077184
• Molar Refractivity: 53.1367 cm^3
• Polarizability: 18.986488 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Boiling Point: 96 °C @ 0.3 mBar; 96°C/0.3mm
• Hydrophobicity(logP): 2.297

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%