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

• ChemBase ID: 278538
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1oc(cc1CC)CN
• Canonical SMILES: CCc1noc(c1)CN
• InChI: InChI=1S/C6H10N2O/c1-2-5-3-6(4-7)9-8-5/h3H,2,4,7H2,1H3
• InChIKey: LZSPQVFNMYRNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethyl-1,2-oxazol-5-yl)methanamine
• IUPAC Traditional name: (3-ethyl-1,2-oxazol-5-yl)methanamine
• Synonyms: (3-ethyl-1,2-oxazol-5-yl)methanamine; 1-(3-ethylisoxazol-5-yl)methanamine

Database IDs

• CAS Number: 145689-96-9
• MDL Number: MFCD07801103
• PubChem SID: 164334448
• PubChem CID: 6483891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9729928
• LogD (pH = 7.4): -0.2958382
• Log P: 0.2154668
• Molar Refractivity: 35.0693 cm^3
• Polarizability: 13.285594 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.129

Product Information

• Purity: 95%