2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)quinoline

• ChemBase ID: 143594
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: CC1(COC(=N1)c1ccc2ccccc2n1)C
• Canonical SMILES: CC1(C)COC(=N1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C14H14N2O/c1-14(2)9-17-13(16-14)12-8-7-10-5-3-4-6-11(10)15-12/h3-8H,9H2,1-2H3
• InChIKey: QCVNRITUPLGEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)quinoline
• IUPAC Traditional name: 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinoline
• Synonyms: 4,4-Dimethyl-2-(2-quinolinyl)oxazoline; 2-(4,4-Dimethyl-4,5-dihydro-2-oxazolyl)quinoline

Database IDs

• CAS Number: 109660-13-1
• MDL Number: MFCD19443638
• Beilstein Number: 4441360
• PubChem SID: 162237812
• PubChem CID: 13774178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.04437
• LogD (pH = 7.4): 3.049065
• Log P: 3.0491254
• Molar Refractivity: 65.9433 cm^3
• Polarizability: 26.866049 Å^3
• Polar Surface Area: 34.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/38-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338

Product Information

• Purity: ≥96.5% (HPLC)
• Empirical Formula (Hill Notation): C14H14N2O