Basic information
- CAS
1335210-35-9- Standard SMILES
COc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O- InChIKey
MOSMLVZNRGURDI-BZNIZROVSA-N- Molecular formula
- C21H21F2N3O5
- Average molar mass
- 433.4 g/mol
- Monoisotopic mass
- 433.1449271
Names & identifiers
- Preferred name
- (4R,12AS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12A-hexahydro-7-methoxy-4-methyl-6,8-dioxo-2H-pyrido[1',2':4,5]pyrazino[2,1-B][1,3]oxazine-9-carboxamide
- IUPAC
- (3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
- English name
- O-Methyl Dolutegravir
- Molecular formula
- C21H21F2N3O5
- Molecular weight
- 433.41
Names & synonyms
1335210-35-9(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-methoxy-4-methyl-6,8-dioxo-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide(4R,12AS)-N-((2,4-DIFLUOROPHENYL)METHYL)-3,4,6,8,12,12A-HEXAHYDRO-7-METHOXY-4-METHYL-6,8-DIOXO-2H-PYRIDO(1',2':4,5)PYRAZINO(2,1-B)(1,3)OXAZINE-9-CARBOXAMIDERefChem:403306838-070-7(4R,12AS)-N-(2,4-difluorobenzyl)-7-methoxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide(4R,12aS)-N-(2,4-difluorobenzyl)-7-methoxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxamideMFCD29059073(3S,7R)-N-[(2,4-Difluorophenyl)methyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide2H-Pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, N-[(2,4-difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-methoxy-4-methyl-6,8-dioxo-, (4R,12aS)-Dolutegravir O-Methyl ImpurityGYK3AEV9WP
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 845
Physicochemical properties
- Boiling point
- 684.3 · 684.3±55.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 10.7 · 10.70±0.40(Predicted)
- Appearance
- Off-white to light yellow Solid
- InChIKey
- MOSMLVZNRGURDI-BZNIZROVSA-N
- SMILES
- O1CC[C@@H](C)N2C(=O)C3=C(OC)C(=O)C(C(NCC4=CC=C(F)C=C4F)=O)=CN3C[C@]12[H]
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 38220090 · 38220090
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
Danger
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, 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 CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 38220090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
DescriptionDolutegravir intermediate is a new synthetic intermediate of Dolutegravir. Dolutegravir is an integrase inhibitor used to treat human immunodeficiency virus (HIV)-1 infection.
Uses(4R,12AS)-N-(2,4-Difluorobenzyl)-7-methoxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1'',2'':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide is an intermediate in the preparation of dolutegravir, an integrase inhibitor for HIV-1 infection therapy.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers64 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海策嵘生物科技有限公司[email protected]
济南百隆化学有限公司[email protected] · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…