(3R,7AR)-3,7a-diphenyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one
Basic information
- CAS
132959-39-8- Standard SMILES
O=C1CC[C@]2(c3ccccc3)OC[C@@H](c3ccccc3)N12- InChIKey
DKQMLBIEOBOMDP-FUHWJXTLSA-N- Molecular formula
- C18H17NO2
- Average molar mass
- 279.3 g/mol
- Monoisotopic mass
- 279.12592879
Names & identifiers
- Preferred name
- (3R,7AR)-3,7a-diphenyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one
- IUPAC
- (3R,7aR)-3,7a-diphenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
- English name
- (3R-cis)-3,7a-Diphenyltetrahydropyrrolo-[ 2,1-b]oxazol-5(6H)-one
- Molecular formula
- C18H17NO2
- Molecular weight
- 279.33
Names & synonyms
132959-39-8(3R,7AR)-3,7a-diphenyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one(3R,7aR)-3,7a-diphenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one(3R-CIS)-3,7A-DIPHENYLTETRAHYDROPYRROLO-[ 2,1-B]OXAZOL-5(6H)-ONEAC1LGYT0Pyrrolo[2,1-b]oxazol-5(6H)-one, tetrahydro-3,7a-diphenyl-, (3R,7aR)-DTXSID90357530(3R,7aR)-tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one(3R,7aR)-3,7a-Diphenyltetrahydropyrrolo[2,1-b][1,3]oxazol-5(6H)-one(3R-cis)-3,7a-Diphenyltetrahydropyrrolo-[2,1-b]oxazol-5(6H)-one,97%(3R-CIS)-3,7A-DIPHENYLTETRAHYDROPYRROLO-[ 2,1-B]OXAZOL-5(6H)-ONE 97%(-)-(3R,7aR)-3-Phenyl-5-oxo-7a-phenyl-2,3,5,6,7,7a-hexahydropyrrolooxazole
Database identifiers
- CAS
132959-39-8- PubChem CID
- 854036
- DTXSID
DTXSID90357530- Nikkaji
- J2.947.500H
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)
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36/37
- HS Code
- 29349990 · 29349990
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 29349990
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 36/37
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Compound notes
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