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

• ChemBase ID: 16979
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(c2ccccc2)nc(on1)CN
• Canonical SMILES: NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C9H9N3O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6,10H2
• InChIKey: QFBMJBDECSEYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine
• IUPAC Traditional name: (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine
• Synonyms: [(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine; 1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine; (3-phenyl-1,2,4-oxadiazol-5-yl)methylamine; C-(3-Phenyl-[1,2,4]oxadiazol-5-yl)-methylamine; (3-Phenyl-1,2,4-oxadiazol-5-yl)methylamine; 5-(Aminomethyl)-3-phenyl-1,2,4-oxadiazole 97%

Database IDs

• CAS Number: 90564-77-5
• MDL Number: MFCD06166274
• PubChem SID: 160980286
• PubChem CID: 4894507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16377056
• LogD (pH = 7.4): 1.2673136
• Log P: 1.447486
• Molar Refractivity: 59.8856 cm^3
• Polarizability: 19.077978 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48.5-51.5°C
• Partition Coefficient: 1.45
• Hydrophobicity(logP): 0.544

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%