(dimethyl-1,2-oxazol-4-yl)methanamine

• ChemBase ID: 88250
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: o1nc(c(c1C)CN)C
• Canonical SMILES: NCc1c(C)noc1C
• InChI: InChI=1S/C6H10N2O/c1-4-6(3-7)5(2)9-8-4/h3,7H2,1-2H3
• InChIKey: CXRIJWLNQSZJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-1,2-oxazol-4-yl)methanamine
• IUPAC Traditional name: (dimethyl-1,2-oxazol-4-yl)methanamine
• Synonyms: (3,5-dimethyl-1,2-oxazol-4-yl)methanamine; 1-(3,5-dimethyl-4-isoxazolyl)methanamine; (3,5-dimethylisoxazol-4-yl)methylamine; (3,5-Dimethylisoxazol-4-yl)methanamine; (3,5-Dimethylisoxazol-4-yl)methylamine; 4-(Aminomethyl)-3,5-dimethylisoxazole

Database IDs

• CAS Number: 131052-47-6
• MDL Number: MFCD06213033
• PubChem SID: 162075235
• PubChem CID: 11018874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9137564
• LogD (pH = 7.4): -1.3206989
• Log P: -0.20550886
• Molar Refractivity: 35.7146 cm^3
• Polarizability: 13.209991 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.489

Safety Information

• Storage Warning: Corrosive/Harmful/Light Sensitive

Product Information

• Purity: 95%; 98%