5-[4-(cyclopropylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115811
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: o1c(nnc1N)c1ccc(OCC2CC2)cc1
• Canonical SMILES: Nc1nnc(o1)c1ccc(cc1)OCC1CC1
• InChI: InChI=1S/C12H13N3O2/c13-12-15-14-11(17-12)9-3-5-10(6-4-9)16-7-8-1-2-8/h3-6,8H,1-2,7H2,(H2,13,15)
• InChIKey: MTDVKRLWWOIGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(cyclopropylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[4-(cyclopropylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[4-(cyclopropylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD16652958
• PubChem SID: 162101488
• PubChem CID: 49657840

CALCULATED PROPERTIES

• Acid pKa: 12.98598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4576857
• LogD (pH = 7.4): 1.4576848
• Log P: 1.4576858
• Molar Refractivity: 74.6641 cm^3
• Polarizability: 24.169353 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.999

Product Information

• Purity: 95+%