7-ethyl 2-methyl 6-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-dicarboxylate

• ChemBase ID: 259331
• Molecular Formular: C13H16N4O5
• Molecular Mass: 308.28994
• Monoisotopic Mass: 308.11206963
• SMILES: n12c(nc(n1)C(=O)OC)ncc(c2C(=O)OCC)CCCO
• Canonical SMILES: OCCCc1cnc2n(c1C(=O)OCC)nc(n2)C(=O)OC
• InChI: InChI=1S/C13H16N4O5/c1-3-22-11(19)9-8(5-4-6-18)7-14-13-15-10(12(20)21-2)16-17(9)13/h7,18H,3-6H2,1-2H3
• InChIKey: IXEAJYSLHUKWRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl 2-methyl 6-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-dicarboxylate
• IUPAC Traditional name: 7-ethyl 2-methyl 6-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-dicarboxylate
• Synonyms: 7-ethyl 2-methyl 6-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-dicarboxylate

Database IDs

• MDL Number: MFCD11858016
• PubChem SID: 164315241
• PubChem CID: 39869072

CALCULATED PROPERTIES

• Acid pKa: 15.963206
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.95847636
• LogD (pH = 7.4): 0.95847636
• Log P: 0.95847636
• Molar Refractivity: 88.1144 cm^3
• Polarizability: 28.495897 Å^3
• Polar Surface Area: 115.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): -0.491

Product Information

• Purity: 95%