3-(3-methyl-1,2-oxazol-5-yl)propan-1-ol

• ChemBase ID: 116465
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: n1oc(cc1C)CCCO
• Canonical SMILES: Cc1cc(on1)CCCO
• InChI: InChI=1S/C7H11NO2/c1-6-5-7(10-8-6)3-2-4-9/h5,9H,2-4H2,1H3
• InChIKey: WLKCJYLGRDETLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2-oxazol-5-yl)propan-1-ol
• IUPAC Traditional name: 3-(3-methyl-1,2-oxazol-5-yl)propan-1-ol
• Synonyms: 3-(3-Methyl-5-isoxazolyl)-1-propanol

Database IDs

• CAS Number: 105658-49-9
• MDL Number: MFCD04972527
• PubChem SID: 162102159
• PubChem CID: 10011992

CALCULATED PROPERTIES

• Acid pKa: 15.959606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19907534
• LogD (pH = 7.4): 0.1991344
• Log P: 0.19913515
• Molar Refractivity: 38.2949 cm^3
• Polarizability: 14.173761 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.681

Product Information

• Purity: 95+%