2-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]quinoline

• ChemBase ID: 143619
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: CC(C)[C@H]1COC(=N1)c1ccc2ccccc2n1
• Canonical SMILES: CC([C@H]1COC(=N1)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C15H16N2O/c1-10(2)14-9-18-15(17-14)13-8-7-11-5-3-4-6-12(11)16-13/h3-8,10,14H,9H2,1-2H3/t14-/m1/s1
• InChIKey: CCXYFOHSQUOJAN-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]quinoline
• IUPAC Traditional name: 2-[(4S)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]quinoline
• Synonyms: (S)-i-PrQuinox; (S)-2-(4,5-Dihydro-4-isopropyl-2-oxazolyl)quinoline

Database IDs

• CAS Number: 226387-11-7
• MDL Number: MFCD17171287
• PubChem SID: 162237837
• PubChem CID: 44604358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6510053
• LogD (pH = 7.4): 3.65598
• Log P: 3.656044
• Molar Refractivity: 70.3007 cm^3
• Polarizability: 28.712702 Å^3
• Polar Surface Area: 34.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-80 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H16N2O

DETAILS

Sigma Aldrich - 731005

Packaging
1 g in glass bottle
250 mg in glass bottle