3-{2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propyl acetate

• ChemBase ID: 40903
• Molecular Formular: C10H13N5O2
• Molecular Mass: 235.24252
• Monoisotopic Mass: 235.10692468
• SMILES: c12nc(nn1cc(cn2)CCCOC(=O)C)N
• Canonical SMILES: CC(=O)OCCCc1cnc2n(c1)nc(n2)N
• InChI: InChI=1S/C10H13N5O2/c1-7(16)17-4-2-3-8-5-12-10-13-9(11)14-15(10)6-8/h5-6H,2-4H2,1H3,(H2,11,14)
• InChIKey: APRIDGPJTJZUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propyl acetate
• IUPAC Traditional name: 3-{2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propyl acetate
• Synonyms: 3-(2-amino[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl acetate; 3-(2-Amino[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-propyl acetate

Database IDs

• CAS Number: 85599-38-8
• MDL Number: MFCD06659547
• PubChem SID: 162045666
• PubChem CID: 2763707

CALCULATED PROPERTIES

• Acid pKa: 14.852062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46939063
• LogD (pH = 7.4): 0.4694178
• Log P: 0.46941817
• Molar Refractivity: 73.5747 cm^3
• Polarizability: 22.706491 Å^3
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 °C; 150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%