2-(dimethyl-1,2-oxazol-4-yl)ethan-1-amine

• ChemBase ID: 17623
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: c1(c(noc1C)C)CCN
• Canonical SMILES: NCCc1c(C)noc1C
• InChI: InChI=1S/C7H12N2O/c1-5-7(3-4-8)6(2)10-9-5/h3-4,8H2,1-2H3
• InChIKey: HOJDTRKLAOLNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)ethanamine
• Synonyms: 2-(3,5-Dimethyl-isoxazol-4-yl)-ethylamine; 2-(3,5-dimethyl-1,2-oxazol-4-yl)ethan-1-amine; 2-(3,5-Dimethylisoxazol-4-yl)ethanamine

Database IDs

• CAS Number: 510717-69-8
• MDL Number: MFCD03043478
• PubChem SID: 160980930
• PubChem CID: 2758570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.908695
• LogD (pH = 7.4): -2.001965
• Log P: 0.08315235
• Molar Refractivity: 40.4696 cm^3
• Polarizability: 14.972018 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.38

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%