[5-methyl-2-(pyridin-3-yl)-1,3-oxazol-4-yl]methanamine

• ChemBase ID: 90835
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(c2cnccc2)oc(c1CN)C
• Canonical SMILES: NCc1nc(oc1C)c1cccnc1
• InChI: InChI=1S/C10H11N3O/c1-7-9(5-11)13-10(14-7)8-3-2-4-12-6-8/h2-4,6H,5,11H2,1H3
• InChIKey: VUABIAQINWSQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methyl-2-(pyridin-3-yl)-1,3-oxazol-4-yl]methanamine
• IUPAC Traditional name: [5-methyl-2-(pyridin-3-yl)-1,3-oxazol-4-yl]methanamine
• Synonyms: 4-Aminomethyl-5-methyl-2-(pyridin-3-yl)-1,3-oxazole; 1-(5-Methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methylamine 95%

Database IDs

• MDL Number: MFCD08056290
• PubChem SID: 162077544
• PubChem CID: 26967208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.353255
• LogD (pH = 7.4): -0.66103643
• Log P: 0.12903666
• Molar Refractivity: 62.813 cm^3
• Polarizability: 20.817461 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true