(dimethyl-1,3-oxazol-2-yl)methanol

• ChemBase ID: 236650
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: n1c(c(oc1CO)C)C
• Canonical SMILES: OCc1oc(c(n1)C)C
• InChI: InChI=1S/C6H9NO2/c1-4-5(2)9-6(3-8)7-4/h8H,3H2,1-2H3
• InChIKey: LUWGQGKWKMWQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-1,3-oxazol-2-yl)methanol
• IUPAC Traditional name: (dimethyl-1,3-oxazol-2-yl)methanol
• Synonyms: (4,5-dimethyl-1,3-oxazol-2-yl)methanol

Database IDs

• MDL Number: MFCD16989244
• PubChem SID: 164292560
• PubChem CID: 54506708

CALCULATED PROPERTIES

• Acid pKa: 13.185769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4481169
• LogD (pH = 7.4): -0.44811535
• Log P: -0.44811463
• Molar Refractivity: 32.6515 cm^3
• Polarizability: 12.345549 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.729

Product Information

• Purity: 95%