[3-(1,3,4-oxadiazol-2-yl)phenyl]methanamine

• ChemBase ID: 281433
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(nnco1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)c1nnco1
• InChI: InChI=1S/C9H9N3O/c10-5-7-2-1-3-8(4-7)9-12-11-6-13-9/h1-4,6H,5,10H2
• InChIKey: DWVLQPUHOQYKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1,3,4-oxadiazol-2-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(1,3,4-oxadiazol-2-yl)phenyl]methanamine
• Synonyms: 1-[3-(1,3,4-oxadiazol-2-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD11858229
• PubChem SID: 180666964
• PubChem CID: 39869196

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.85443
• LogD (pH = 7.4): -1.739075
• Log P: 0.10522422
• Molar Refractivity: 60.5586 cm^3
• Polarizability: 19.076956 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.356

Product Information

• Purity: 95%