5-(5-cyclopropyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115837
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: c1(c2noc(c2)C2CC2)oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)c1noc(c1)C1CC1
• InChI: InChI=1S/C8H8N4O2/c9-8-11-10-7(13-8)5-3-6(14-12-5)4-1-2-4/h3-4H,1-2H2,(H2,9,11)
• InChIKey: KLQXHSATRKQXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-cyclopropyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(5-cyclopropyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(5-cyclopropylisoxazol-3-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD16652969
• PubChem SID: 162100756
• PubChem CID: 49657856

CALCULATED PROPERTIES

• Acid pKa: 11.929719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20850603
• LogD (pH = 7.4): 0.20849414
• Log P: 0.20850621
• Molar Refractivity: 59.672 cm^3
• Polarizability: 17.688066 Å^3
• Polar Surface Area: 90.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.342

Product Information

• Purity: 95+%