Basic information
- CAS
118949-61-4- Standard SMILES
CC(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)C)CO3)n2)=N1- InChIKey
CSGQGLBCAHGJDR-HUUCEWRRSA-N- Molecular formula
- C17H23N3O2
- Average molar mass
- 301.4 g/mol
- Monoisotopic mass
- 301.17902698
Names & identifiers
- Preferred 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
- English name
- (S,S)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine
- Molecular formula
- C17H23N3O2
- Molecular weight
- 301.38
Names & synonyms
(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
Show more names
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
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 56.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 419
Physicochemical properties
- Melting point
- 155 · 155-157 °C(lit.)
- alpha
- -120 ° · -120° (c 1.0, CH2Cl2)
- Boiling point
- 457.1 · 457.1±30.0 °C(Predicted)
- Density
- 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)
- form
- crystal
- color
- white
- optical activity
- 25 · [α]25/D 118°, c = 0.7 in methylene chloride
- 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
- FDA UNII
- 1 A0B1BVRW · C1A0B1BVRW
- UNSPSC Code
- 12352005 · 12352005
Safety & regulation
GHS classification
GHS Classification
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
- 29309090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
Chemistry & industry
Applications
UsesUsed as a ligand to prepare novel ruthenium-pyridine-carboxylate complexes as new catalytic systems for alkene epoxidation.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
陕西科贝莱药物研发有限公司13119135307 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
Related reactions
21 records
Compound notes
Loading…