8-[(2R)-2-Oxiranyl]-6-(phenylmethoxy)-2H-1,4-benzoxazin-3(4H)-one
Basic information
- CAS
869478-12-6- Standard SMILES
O=C1COc2c(cc(OCc3ccccc3)cc2[C@@H]2CO2)N1- InChIKey
QKZJSZZMIRDNNQ-HNNXBMFYSA-N- Molecular formula
- C17H15NO4
- Average molar mass
- 297.3 g/mol
- Monoisotopic mass
- 297.10010796
Names & identifiers
- Preferred name
- 8-[(2R)-2-Oxiranyl]-6-(phenylmethoxy)-2H-1,4-benzoxazin-3(4H)-one
- IUPAC
- 8-[(2R)-oxiran-2-yl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
- English name
- (R)-6-Benzyloxy-8-(oxiran-2-yl)-4H-benzo[1,4]oxazin-3-one
- Molecular formula
- C17H15NO4
- Molecular weight
- 297.31
Names & synonyms
869478-12-68-[(2R)-2-Oxiranyl]-6-(phenylmethoxy)-2H-1,4-benzoxazin-3(4H)-one8-((2R)-2-Oxiranyl)-6-(phenylmethoxy)-2H-1,4-benzoxazin-3(4H)-oneRefChem:311580(R)-6-(benzyloxy)-8-(oxiran-2-yl)-2H-benzo[b][1,4]oxazin-3(4H)-oneMFCD30729959(R)-6-Benzyloxy-8-(oxiran-2-yl)-4H-benzo[1,4]oxazin-3-one2H-1,4-Benzoxazin-3(4H)-one, 8-[(2R)-2-oxiranyl]-6-(phenylmethoxy)-8-(2R)-Oxiranyl-6-(phenylmethoxy)-2H-1,4-benzoxazin-3(4H)-one;K2LE8D3K6ZSCHEMBL17641156-benzyloxy-(8R)-oxiranyl-4H-benzo[1,4]oxazin-3-one
Show more names
Olodaterol INTOdatero Impurity 10Olodaterol Impurity 88-(2R)-Oxiranyl-6-(phenylmethoxy)-2H-1,4-benzoxazin-3(4H)-one8-(2R)-Oxiranyl-6-(phenylmethoxy)-2H-1,4-benzoxazin-3(4H)-o...8- (2R) - epoxyethanyl-6- (benzyloxy) -2H-1,4-benzoxazine-3 (4H) - one6-(benzyloxy)-8-[(2R)-oxiran-2-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
SCHEMBL31454793CPD0057-A6DTXSID301167802SY235777DB-200489F8271966-benzyloxy-8-[(2R)-oxiran-2-yl]-4H-1,4-benzoxazin-3-one6-Benzyloxy-8-(oxiran-2-yl)-4H-benzo[1,4]oxazin-3-one, (R)-
Database identifiers
- CAS
869478-12-6- PubChem CID
- 44249593
- DTXSID
DTXSID301167802- UNII
- K2LE8D3K6Z
- EC Number
- 816-309-6
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 60.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 409
Physicochemical properties
- solubility
- Chloroform, Methanol
- form
- Solid
- color
- Off-White
- InChI
- InChI=1S/C17H15NO4/c19-16-10-22-17-13(15-9-21-15)6-12(7-14(17)18-16)20-8-11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,18,19)/t15-/m0/s1
- InChIKey
- QKZJSZZMIRDNNQ-HNNXBMFYSA-N
- SMILES
- O1C2=C([C@@H]3CO3)C=C(OCC3=CC=CC=C3)C=C2NC(=O)C1
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 315 · H315-H317-H319-H410-H372
- Precautionary statements
- 261 · P261-P264-P273-P280-P280-P391
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
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS09
- Hazard statements
- H315-H317-H319-H410-H372
- Precautionary statements
- P261-P264-P273-P280-P280-P391
Chemistry & industry
Applications
Uses(R)-6-Benzyloxy-8-(oxiran-2-yl)-4H-benzo[1,4]oxazin-3-one is an intermediate in the synthesis of Olodaterol (O262000), a novel inhaled β2-adrenoceptor agonist with a 24h bronchodilatory efficacy.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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