CS-0080581
(((R)-12-((S)-8-Fluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-6,8-dioxo-3,4,6,8,12,12a-hexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl)oxy)methyl methyl carbonate
Manufacturer: ChemScene
CAS Number: 1985606-40-3
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Purity
98%
MDL No
None
Storage
Sealed in dry,2-8℃
Shipping
Room temperature in continental US; may vary elsewhere.
Molecular Formula
C₂₇H₂₄FN₃O₇S
Molecular Weight
553.56
Synonyms
Carbonic acid, [[(12aR)-12-[(11S)-8-fluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-3,4,6,8,12,12a-hexahydro-6,8-dioxo-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl]oxy]methyl methyl ester
SMILES
O=C(C=C1)C(OCOC(OC)=O)=C2N1N([C@H]3C4=CC=C(F)C=C4CSC5=CC=CC=C35)[C@H]6N(CCOC6)C2=O
Tpsa
99.54
Logp
3.2521
H Acceptors
10
H Donors
0
Rotatable Bonds
4
SAFETY INFORMATION
ghsPictogramUrl
https://dev-s3.chemscene.com/web-image/physicalization/irritant.svg
Pictograms
Signal Word
Warning
UN Number
N/A
Class
N/A
Packing Group
N/A
Hazard Statements
Precautionary Statements
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₇H₂₄FN₃O₇S
Molecular Weight: 553.56
Synonyms: Carbonic acid, [[(12aR)-12-[(11S)-8-fluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-3,4,6,8,12,12a-hexahydro-6,8-dioxo-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl]oxy]methyl methyl ester
SMILES: O=C(C=C1)C(OCOC(OC)=O)=C2N1N([C@H]3C4=CC=C(F)C=C4CSC5=CC=CC=C35)[C@H]6N(CCOC6)C2=O
Tpsa: 99.54
Logp: 3.2521
H Acceptors: 10
H Donors: 0
Rotatable Bonds: 4
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₇H₂₄FN₃O₇S
Molecular Weight:
553.56
Synonyms:
Carbonic acid, [[(12aR)-12-[(11S)-8-fluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-3,4,6,8,12,12a-hexahydro-6,8-dioxo-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl]oxy]methyl methyl ester
SMILES:
O=C(C=C1)C(OCOC(OC)=O)=C2N1N([C@H]3C4=CC=C(F)C=C4CSC5=CC=CC=C35)[C@H]6N(CCOC6)C2=O
Tpsa:
99.54
Logp:
3.2521
H Acceptors:
10
H Donors:
0
Rotatable Bonds:
4
Purity: 98%
MDL No: MFCD00870799
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₀H₁₃FN₂O₅
Molecular Weight: 260.22
Synonyms: None
SMILES: O[C@H]1[C@H](F)[C@H](N(C(N2)=O)C=C(C)C2=O)O[C@@H]1CO
Tpsa: 104.55
Logp: -1.56628
H Acceptors: 6
H Donors: 3
Rotatable Bonds: 2
Purity:
98%
MDL No:
MFCD00870799
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₀H₁₃FN₂O₅
Molecular Weight:
260.22
Synonyms:
None
SMILES:
O[C@H]1[C@H](F)[C@H](N(C(N2)=O)C=C(C)C2=O)O[C@@H]1CO
Tpsa:
104.55
Logp:
-1.56628
H Acceptors:
6
H Donors:
3
Rotatable Bonds:
2
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₅H₂₁F₂N₃O₄S
Molecular Weight: 497.51
Synonyms: None
SMILES: O=C(C=C1)C(OC)=C2N1N([C@@H]3C(C=CC=C4)=C4SCC5=C3C=CC(F)=C5F)[C@H]6N(CCOC6)C2=O
Tpsa: 64.01
Logp: 3.2805
H Acceptors: 7
H Donors: 0
Rotatable Bonds: 2
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₅H₂₁F₂N₃O₄S
Molecular Weight:
497.51
Synonyms:
None
SMILES:
O=C(C=C1)C(OC)=C2N1N([C@@H]3C(C=CC=C4)=C4SCC5=C3C=CC(F)=C5F)[C@H]6N(CCOC6)C2=O
Tpsa:
64.01
Logp:
3.2805
H Acceptors:
7
H Donors:
0
Rotatable Bonds:
2
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₇H₅BrN₂
Molecular Weight: 197.03
Synonyms: None
SMILES: BrC1=CC=C2N1C=NC=C2
Tpsa: 17.3
Logp: 2.0968
H Acceptors: 2
H Donors: 0
Rotatable Bonds: 0
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₇H₅BrN₂
Molecular Weight:
197.03
Synonyms:
None
SMILES:
BrC1=CC=C2N1C=NC=C2
Tpsa:
17.3
Logp:
2.0968
H Acceptors:
2
H Donors:
0
Rotatable Bonds:
0