2-(3-methyl-1,2-oxazol-5-yl)ethan-1-amine

• ChemBase ID: 116510
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1oc(cc1C)CCN
• Canonical SMILES: Cc1cc(on1)CCN
• InChI: InChI=1S/C6H10N2O/c1-5-4-6(2-3-7)9-8-5/h4H,2-3,7H2,1H3
• InChIKey: XHFAVDGGUZWEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2-oxazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3-methyl-1,2-oxazol-5-yl)ethanamine
• Synonyms: 2-(3-Methyl-5-isoxazolyl)ethanamine

Database IDs

• MDL Number: MFCD16653041
• PubChem SID: 162101013
• PubChem CID: 33678602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.399432
• LogD (pH = 7.4): -2.3646965
• Log P: -0.42510933
• Molar Refractivity: 35.3078 cm^3
• Polarizability: 13.212764 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.017

Product Information

• Purity: 95+%