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

• ChemBase ID: 24837
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1oc(cc1CN)C
• Canonical SMILES: Cc1cc(no1)CN
• InChI: InChI=1S/C5H8N2O/c1-4-2-5(3-6)7-8-4/h2H,3,6H2,1H3
• InChIKey: AZVWIMLQRLKLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1,2-oxazol-3-yl)methanamine
• IUPAC Traditional name: (5-methyl-1,2-oxazol-3-yl)methanamine
• Synonyms: (5-methyl-1,2-oxazol-3-yl)methanamine; 1-(5-methylisoxazol-3-yl)methanamine; (5-methyl-3-isoxazolyl)methylamine; (5-Methylisoxazol-3-yl)methylamine; (5-Methyl-1,2-oxazol-3-yl)methylamine; 3-(Aminomethyl)-5-methyl-1,2-oxazole; 3-(Aminomethyl)-5-methylisoxazole; (5-Methylisoxazol-3-yl)methylamine

Database IDs

• CAS Number: 154016-48-5
• MDL Number: MFCD02681995
• PubChem SID: 160988144
• PubChem CID: 2776306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7477047
• LogD (pH = 7.4): -1.0644051
• Log P: -0.25540712
• Molar Refractivity: 30.6009 cm^3
• Polarizability: 11.454587 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76°C/0.4mm
• Hydrophobicity(logP): -0.658

Safety Information

• Storage Warning: Corrosive/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%