(4S)-4-(propan-2-yl)-2-{3-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl}-4,5-dihydro-1,3-oxazole

• ChemBase ID: 142094
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: CCC(CC)(C1=N[C@H](CO1)C(C)C)C1=N[C@H](CO1)C(C)C
• Canonical SMILES: CCC(C1=N[C@H](CO1)C(C)C)(C1=N[C@H](CO1)C(C)C)CC
• InChI: InChI=1S/C17H30N2O2/c1-7-17(8-2,15-18-13(9-20-15)11(3)4)16-19-14(10-21-16)12(5)6/h11-14H,7-10H2,1-6H3/t13-,14-/m1/s1
• InChIKey: PIJFQTUSLZLNOP-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(propan-2-yl)-2-{3-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl}-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4S)-4-isopropyl-2-{3-[(4S)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl}-4,5-dihydro-1,3-oxazole
• Synonyms: (4S,4′S)-(-)-2,2′-(1-Ethylpropylidene)bis(4,5-dihydro-4-isopropyloxazole); [S-(R*,R*)]-(-)-2,2′-(1-Ethylpropylidene)bis(4,5-dihydro-4-isopropyloxazole); (4S,4′S)-(-)-2,2′-(3-Pentylidene)bis(4-isopropyloxazoline); (4S,4′S)-(-)-2,2′-(1-乙基亚丙基)双(4,5-二氢-4-异丙基噁唑); [S-(R*,R*)]-(-)-2,2′-(1-乙基亚丙基)双(4,5-二氢-4-异丙基噁唑); (4S,4′S)-(-)-2,2′-(3-戊烯基)双(4-异丙基噁唑啉)

Database IDs

• CAS Number: 160191-65-1
• MDL Number: MFCD03427142
• PubChem SID: 24883790; 162236325
• PubChem CID: 10880944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.613958
• LogD (pH = 7.4): 4.6203594
• Log P: 4.620441
• Molar Refractivity: 84.1397 cm^3
• Polarizability: 33.419853 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C/0.001 mmHg(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 1.002 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4710(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H30N2O2

DETAILS

Sigma Aldrich - 650897

Packaging
1 g in glass bottle
500 mg in glass bottle