(S,S)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine

HCID 688211CAS 118949-61-4

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Grundinformationen

Standard-SMILES: CC(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)C)CO3)n2)=N1
InChIKey: CSGQGLBCAHGJDR-HUUCEWRRSA-N
Summenformel: C17H23N3O2
Durchschnittliche Molmasse: 301,4 g/mol
Monoisotopische Masse: 301,17902698

Namen und Bezeichner

Bevorzugter Name: (S,S)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine
IUPAC: (4S)-4-propan-2-yl-2-[6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
Englischer Name: (S,S)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine
Summenformel: C17H23N3O2
Molmasse: 301.38

Namen und Synonyme

(S,S)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine2,6-Bis((4S)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl)pyridine2,6-Bis[(4S)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]pyridineRefChem:408277601-576-1118949-61-42,6-bis((S)-4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine(S,S)-i-Pr-pybox(S,S)-Ipr-pybox173829-03-3i-Pr-pybox, (S,S)-MFCD00191815

Weitere Namen anzeigen

2,6-Bis((S)-4-isopropyl-4,5-dihydrooxazol-2-yl)2,6-Bis[(4S)-4-isopropyl-2-oxazolin-2-yl]pyridine(S,S)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine >(-)-2,6-Bis[(4S)-4-(i-propyl)-2-oxazolin-2-yl]pyridine2,6-Bis[(4S)-isopropyl-2-oxazolin-2-yl]pyridine,99%e.e.

2,6-Bis[(4S)-(-)-isopropyl-2-oxazolin-2-yl]pyridine(S,S)-i-Pr-pybox [MI](4S)-4-propan-2-yl-2-[6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazolei-Pr-pybox, (S,S)-(-)-C1A0B1BVRW(S,S)-2,2'-(2,6-Pyridinediyl)bis(4-isopropyl-2-oxazoline)(S)-(I-PR)-PYBOX2,6-bis((4s)-isopropyl-2-oxazolin-2-yl)pyridine

Datenbank-Bezeichner

CAS: 118949-61-4
PubChem CID: 688211
DTXSID: DTXSID80350833
UNII: C1A0B1BVRW
EC Number: 601-576-1
Nikkaji: J699.276E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 56,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 22
Formalladung: 0
Komplexität: 419

Physikochemische Eigenschaften

Schmelzpunkt: 155 · 155-157 °C(lit.)
Siedepunkt: 457.1 · 457.1±30.0 °C(Predicted)
Dichte: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 3.78 · 3.78±0.70(Predicted)
Aggregatzustand: crystal
Farbe: white
BRN: 5824976 · 5824976
InChI: InChI=1S/C17H23N3O2/c1-10(2)14-8-21-16(19-14)12-6-5-7-13(18-12)17-20-15(9-22-17)11(3)4/h5-7,10-11,14-15H,8-9H2,1-4H3/t14-,15-/m1/s1
InChIKey: CSGQGLBCAHGJDR-HUUCEWRRSA-N
SMILES: C1(C2=N[C@@H](C(C)C)CO2)=NC(C2=N[C@@H](C(C)C)CO2)=CC=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.