(3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one
Basic information
- CAS
161970-71-4- Standard SMILES
O=C1CC[C@@]2(c3ccccc3)OC[C@H](c3ccccc3)N12- InChIKey
DKQMLBIEOBOMDP-AEFFLSMTSA-N- Molecular formula
- C18H17NO2
- Average molar mass
- 279.3 g/mol
- Monoisotopic mass
- 279.12592879
Names & identifiers
- Preferred name
- (3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one
- IUPAC
- (3S,7aS)-3,7a-diphenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
- English name
- (3S-CIS)-(+)-TETRAHYDRO-3,7A-DIPHENYLPYRROLO[2,1-B]OXAZOL-5(6H)-ONE
- Molecular formula
- C18H17NO2
- Molecular weight
- 279.33
Names & synonyms
(3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one(3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo(2,1-b)oxazol-5(6H)-oneRefChem:401606630-883-3161970-71-4(3S,7aS)-3,7a-Diphenyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one(3S,7aS)-3,7a-diphenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one(3S,7aS)-3,7a-Diphenyltetrahydropyrrolo[2,1-b][1,3]oxazol-5(6H)-oneDTXSID50357531AKOS022180402ST50307000(5S,7aS)-5,7a-diphenyl-2,5,6,7,7a-pentahydro-7-oxapyrrolizin-3-one
Show more names
(3S-CIS)-(+)-3,7A-DIPHENYLTETRAHYDROPYRROLO-[2,1-B]-OXAZOL-5(6H)-ONEPyrrolo[2,1-b]oxazol-5(6H)-one, tetrahydro-3,7a-diphenyl-, (3S,7aS)-Pyrrolo[2,1-b]oxazol-5(6H)-one, tetrahydro-3,7a-diphenyl-, (3S-cis)-.(3S-cis)-(+)-3,7a-Diphenyltetrahydropyrrolo-[2,1-b]oxazol-5(6H)-one,97%(3S-CIS)-(+)-3,7A-DIPHENYLTETRAHYDROPYRROLO-[2,1-B]OXAZOL-5(6H)-ONE 97%(3S-CIS)-(+)-TETRAHYDRO-3,7A-DIPHENY-PYR ROLO(2,1-B)OXAZOL-5(6H)-ONE, 98%
Database identifiers
- CAS
161970-71-4- PubChem CID
- 854037
- DTXSID
DTXSID50357531- EC Number
- 630-883-3
- Nikkaji
- J1.952.051J
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 398
Physicochemical properties
- Melting point
- 78 °C · 78 °C
- Boiling point
- 422.1 °C · 422.1°C (rough estimate)
- Density
- 1.1441 · 1.1441 (rough estimate)
- refractive index
- 1.51 · 1.5100 (estimate)
- pka
- -2.44 · -2.44±0.60(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 36 · 36/37-36-26
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 36/37-36-26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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