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

• ChemBase ID: 101433
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(oc(n1)C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C10H11N3O/c1-7-12-13-10(14-7)9-4-2-8(6-11)3-5-9/h2-5H,6,11H2,1H3
• InChIKey: SBNUQIHHPTZLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methanamine
• Synonyms: 4-(5-methyl-1,3,4-oxadiazol-2-yl)benzylamine

Database IDs

• CAS Number: 946409-19-4
• MDL Number: MFCD11109325
• PubChem SID: 162087967
• PubChem CID: 33589501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.743213
• LogD (pH = 7.4): -1.6917088
• Log P: 0.22828896
• Molar Refractivity: 64.9993 cm^3
• Polarizability: 20.839502 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%