7-[1-(2,6-dichlorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

• ChemBase ID: 40465
• Molecular Formular: C13H11Cl2N5O
• Molecular Mass: 324.16534
• Monoisotopic Mass: 323.03406536
• SMILES: n12c(nc(n2)N)nccc1C(Oc1c(Cl)cccc1Cl)C
• Canonical SMILES: Nc1nn2c(n1)nccc2C(Oc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C13H11Cl2N5O/c1-7(21-11-8(14)3-2-4-9(11)15)10-5-6-17-13-18-12(16)19-20(10)13/h2-7H,1H3,(H2,16,19)
• InChIKey: BZOGUTPVKPQHHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(2,6-dichlorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• IUPAC Traditional name: 7-[1-(2,6-dichlorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• Synonyms: 7-[1-(2,6-Dichlorophenoxy)ethyl][1,2,4]triazolo-[1,5-a]pyrimidin-2-amine; 7-[1-(2,6-dichlorophenoxy)ethyl][1,2,4]triazolo[1,5-a]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD00243624
• PubChem SID: 162045228
• PubChem CID: 2763509

CALCULATED PROPERTIES

• Acid pKa: 14.834496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1738563
• LogD (pH = 7.4): 3.1738796
• Log P: 3.17388
• Molar Refractivity: 93.233 cm^3
• Polarizability: 30.481255 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257 °C; 255-257°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%