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

• ChemBase ID: 307439
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1c(noc1CN)C(C)(C)C
• Canonical SMILES: NCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C7H13N3O/c1-7(2,3)6-9-5(4-8)11-10-6/h4,8H2,1-3H3
• InChIKey: VPSNFEHZWICSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-tert-butyl-1,2,4-oxadiazol-5-yl)methanamine
• IUPAC Traditional name: (3-tert-butyl-1,2,4-oxadiazol-5-yl)methanamine
• Synonyms: 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methanamine; (3-TERT-BUTYL-1,2,4-OXADIAZOL-5-YL)METHANAMINE

Database IDs

• CAS Number: 944901-66-0
• MDL Number: MFCD10696388

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23780307
• LogD (pH = 7.4): 1.1972833
• Log P: 1.3796921
• Molar Refractivity: 42.8013 cm^3
• Polarizability: 16.108854 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%