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

• ChemBase ID: 90290
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: o1cc(nc1C)CN
• Canonical SMILES: Cc1nc(co1)CN
• InChI: InChI=1S/C5H8N2O/c1-4-7-5(2-6)3-8-4/h3H,2,6H2,1H3
• InChIKey: ZFKWYIYSYDLCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-1,3-oxazol-4-yl)methanamine
• IUPAC Traditional name: (2-methyl-1,3-oxazol-4-yl)methanamine
• Synonyms: (2-Methyl-1,3-oxazol-4-yl)methylamine; 4-(Aminomethyl)-2-methyl-1,3-oxazole

Database IDs

• CAS Number: 1065073-45-1
• PubChem SID: 162104742
• PubChem CID: 44119606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2331195
• LogD (pH = 7.4): -1.5474619
• Log P: -0.7545577
• Molar Refractivity: 29.1593 cm^3
• Polarizability: 11.451516 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%