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

• ChemBase ID: 270206
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: o1c(nnc1N)c1cc(N(C)C)ccc1
• Canonical SMILES: Nc1nnc(o1)c1cccc(c1)N(C)C
• InChI: InChI=1S/C10H12N4O/c1-14(2)8-5-3-4-7(6-8)9-12-13-10(11)15-9/h3-6H,1-2H3,(H2,11,13)
• InChIKey: CPYUORMIAPGDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11103980
• PubChem SID: 164326116
• PubChem CID: 43146795

CALCULATED PROPERTIES

• Acid pKa: 12.9105015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91572505
• LogD (pH = 7.4): 0.94247055
• Log P: 0.9428237
• Molar Refractivity: 70.6875 cm^3
• Polarizability: 21.673512 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.243

Product Information

• Purity: 95%