(4-methyl-1,3-oxazol-2-yl)methanamine

• ChemBase ID: 814395
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: C(N)c1occ(n1)C
• Canonical SMILES: Cc1coc(n1)CN
• InChI: InChI=1S/C5H8N2O/c1-4-3-8-5(2-6)7-4/h3H,2,6H2,1H3
• InChIKey: XPSASGPURGEDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1,3-oxazol-2-yl)methanamine
• IUPAC Traditional name: (4-methyl-1,3-oxazol-2-yl)methanamine
• Synonyms: (4-methyloxazol-2-yl)methanamine

Database IDs

• CAS Number: 1108725-99-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5498877
• LogD (pH = 7.4): -1.0144687
• Log P: -0.7545577
• Molar Refractivity: 29.1593 cm^3
• Polarizability: 11.451849 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%