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

• ChemBase ID: 285724
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1c(c2c(ccc(c2)C)N)onc1C1CC1
• Canonical SMILES: Cc1ccc(c(c1)c1onc(n1)C1CC1)N
• InChI: InChI=1S/C12H13N3O/c1-7-2-5-10(13)9(6-7)12-14-11(15-16-12)8-3-4-8/h2,5-6,8H,3-4,13H2,1H3
• InChIKey: WVLNUFJNPLSQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11117014
• PubChem SID: 180671255
• PubChem CID: 28554737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7909677
• LogD (pH = 7.4): 2.7912664
• Log P: 2.7912703
• Molar Refractivity: 73.5409 cm^3
• Polarizability: 23.332466 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.818

Product Information

• Purity: 95%