N-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}cyclopropanamine

• ChemBase ID: 234596
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: n1c(oc(n1)CNC1CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnc(o1)CNC1CC1
• InChI: InChI=1S/C12H12ClN3O/c13-9-3-1-8(2-4-9)12-16-15-11(17-12)7-14-10-5-6-10/h1-4,10,14H,5-7H2
• InChIKey: VOLNNXCXRJEBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}cyclopropanamine
• Synonyms: N-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-N-cyclopropylamine

Database IDs

• MDL Number: MFCD06356491
• PubChem SID: 164290506
• PubChem CID: 2497585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0523315
• LogD (pH = 7.4): 1.4530219
• Log P: 1.6805803
• Molar Refractivity: 76.6762 cm^3
• Polarizability: 25.755323 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.007

Product Information

• Purity: 95%