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

• ChemBase ID: 252282
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1c(onc1CN)c1ccccc1
• Canonical SMILES: NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C9H9N3O/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7/h1-5H,6,10H2
• InChIKey: JEFIFQRLLDJFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenyl-1,2,4-oxadiazol-3-yl)methanamine
• IUPAC Traditional name: (5-phenyl-1,2,4-oxadiazol-3-yl)methanamine
• Synonyms: (5-phenyl-1,2,4-oxadiazol-3-yl)methanamine; 1-(5-phenyl-1,2,4-oxadiazol-3-yl)methanamine

Database IDs

• CAS Number: 883545-92-4
• MDL Number: MFCD07364455
• PubChem SID: 164308192
• PubChem CID: 6484154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49854985
• LogD (pH = 7.4): 1.112917
• Log P: 1.447486
• Molar Refractivity: 59.7598 cm^3
• Polarizability: 19.07955 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.544

Product Information

• Purity: 95%; 98%