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

• ChemBase ID: 77438
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(c2cc(ccc2)CN)onc1C
• Canonical SMILES: NCc1cccc(c1)c1onc(n1)C
• InChI: InChI=1S/C10H11N3O/c1-7-12-10(14-13-7)9-4-2-3-8(5-9)6-11/h2-5H,6,11H2,1H3
• InChIKey: ZJSXOFYVSVJPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944450-79-7
• MDL Number: MFCD09879902
• PubChem SID: 162042310
• PubChem CID: 24229499

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6162717
• LogD (pH = 7.4): -0.36211485
• Log P: 1.4891034
• Molar Refractivity: 64.8735 cm^3
• Polarizability: 20.83891 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32.5-34.5°C

Safety Information

• Storage Warning: Corrosive