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

• ChemBase ID: 142769
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1ccc2c(c1)ccc(n2)C1=NCCO1
• Canonical SMILES: C1CN=C(O1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C12H10N2O/c1-2-4-10-9(3-1)5-6-11(14-10)12-13-7-8-15-12/h1-6H,7-8H2
• InChIKey: USDSJWOYSHFPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydro-1,3-oxazol-2-yl)quinoline
• IUPAC Traditional name: 2-(4,5-dihydro-1,3-oxazol-2-yl)quinoline
• Synonyms: 2-(2-Quinolinyl)oxazoline; Sigman ligand; 2-(4,5-Dihydro-2-oxazolyl)quinoline; 2-(2-喹啉基)噁唑啉; Sigman 配体; 2-(4,5-二氢-2-噁唑基)喹啉

Database IDs

• CAS Number: 202191-12-6
• MDL Number: MFCD00183217
• PubChem SID: 162236995
• PubChem CID: 828047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3463037
• LogD (pH = 7.4): 2.3519018
• Log P: 2.3519738
• Molar Refractivity: 56.8863 cm^3
• Polarizability: 23.172993 Å^3
• Polar Surface Area: 34.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥96.5% (HPLC); 97%
• Empirical Formula (Hill Notation): C12H10N2O

DETAILS

Sigma Aldrich - 713910

Packaging
500 mg in glass bottle