CAS 131864-67-0 (R,R)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine (HCID 688213)

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Basic information

CAS: 131864-67-0
Standard SMILES: CC(C)[C@@H]1COC(c2cccc(C3=N[C@H](C(C)C)CO3)n2)=N1
InChIKey: CSGQGLBCAHGJDR-GJZGRUSLSA-N
Molecular formula: C17H23N3O2
Average molar mass: 301.4 g/mol
Monoisotopic mass: 301.17902698

Names & identifiers

Preferred name: (R,R)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine
IUPAC: (4R)-4-propan-2-yl-2-[6-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
English name: (R,R)-2,2'-(2,6-Pyridinediyl)bis(4-isopropyl-2-oxazoline)
Molecular formula: C17H23N3O2
Molecular weight: 301.38

Names & synonyms

(R,R)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridineDTXSID40350834RefChem:407488DTXCID80301901624-758-2131864-67-02,6-bis((R)-4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine(R,R)-i-Pr-pybox2,6-Bis[(4R)-(+)-isopropyl-2-oxazolin-2-yl]pyridinei-Pr-pybox, (R,R)-MFCD01321334(R,R)Isopropyl-pybox

Show more names

(R,R)-iPr-Pybox2,6-bis((4R)-(+)-isopropyl-2-oxazolin-2-yl)pyridi2,6-Bis[(4R)-4-isopropyl-2-oxazolin-2-yl]pyridine(R,R)-2,2'-(2,6-PYRIDINEDIYL)BIS(4-ISOPROPYL-2-OXAZOL(R,R)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine >(+)-2,6-Bis[(4R)-4-(i-propyl)-2-oxazolin-2-yl]pyridine2,6-Bis[(4R)-(+)-isopropyl-2-oxazolin-2-yl]pyridine 99%

UNII-7JMD4LB64Z(R,R)-i-Pr-pybox [MI]i-Pr-pybox, (R,R)-(+)-Pyridine, 2,6-bis[(4R)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]-(4R)-4-propan-2-yl-2-[6-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole(R,R)-2,2'-(2,6-Pyridinediyl)bis(4-isopropyl-2-oxazoline)7JMD4LB64Z2,6-Bis((4R)-4-isopropyl-2-oxazolin-2-yl)pyridine

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 56.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 419

Physicochemical properties

Melting point: 154 · 154-156 °C(lit.)
alpha: 118 ° · +118° (c 1.0, CH2Cl2)
Boiling point: 457.1 · 457.1±30.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
refractive index: 118 ° · 118 ° (C=1, CH2Cl2)
storage temp.: Inert atmosphere,Room Temperature
form: crystal
pka: 3.78 · 3.78±0.70(Predicted)
color: white
optical activity: 20 · [α]20/D +118°, c = 0.7 in methylene chloride
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-/m0/s1
InChIKey: CSGQGLBCAHGJDR-GJZGRUSLSA-N
SMILES: C1(C2=N[C@H](C(C)C)CO2)=NC(C2=N[C@H](C(C)C)CO2)=CC=C1
FDA UNII: 7 JMD4LB64Z · 7JMD4LB64Z
UNSPSC Code: 12352005 · 12352005

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system

Chemistry & industry

Applications

UsesC2 symmetric ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.