7-[1-(3-chlorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

• ChemBase ID: 40466
• Molecular Formular: C13H12ClN5O
• Molecular Mass: 289.72028
• Monoisotopic Mass: 289.07303771
• SMILES: n12c(nc(n2)N)nccc1C(Oc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)OC(c1ccnc2n1nc(n2)N)C
• InChI: InChI=1S/C13H12ClN5O/c1-8(20-10-4-2-3-9(14)7-10)11-5-6-16-13-17-12(15)18-19(11)13/h2-8H,1H3,(H2,15,18)
• InChIKey: PLLDZKCQZUJJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(3-chlorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• IUPAC Traditional name: 7-[1-(3-chlorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• Synonyms: 7-[1-(3-chlorophenoxy)ethyl][1,2,4]triazolo[1,5-a]pyrimidin-2-amine; 7-[1-(3-Chlorophenoxy)ethyl][1,2,4]triazolo-[1,5-a]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD00243648
• PubChem SID: 162045229
• PubChem CID: 2763510

CALCULATED PROPERTIES

• Acid pKa: 14.8344965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5698116
• LogD (pH = 7.4): 2.569835
• Log P: 2.5698354
• Molar Refractivity: 88.4282 cm^3
• Polarizability: 28.514128 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213 °C; 211-213°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%