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

• ChemBase ID: 18727
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1c(oc(n1)CN)c1ccccc1
• Canonical SMILES: NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C9H9N3O/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-5H,6,10H2
• InChIKey: NSDZEDPPVWGLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 46182-58-5
• MDL Number: MFCD06490519
• PubChem SID: 160982034
• PubChem CID: 600190

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4983089
• LogD (pH = 7.4): -0.028825123
• Log P: 0.17839068
• Molar Refractivity: 59.8856 cm^3
• Polarizability: 19.079714 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%