CS-0513995
3-(((2S,3R)-2-((S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one Aprepitant Impurity
Manufacturer: ChemScene
CAS Number: 172822-29-6
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Purity
98%
MDL No
None
Storage
4°C, protect from light
Shipping
Room temperature in continental US; may vary elsewhere.
Molecular Formula
C₂₃H₂₁F₇N₄O₃
Molecular Weight
534.43
Synonyms
ent-Aprepitant
SMILES
C[C@@H](C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)O[C@H](OCC2)[C@](C3=CC=C(C=C3)F)([H])N2CC4=NNC(N4)=O
Tpsa
83.24
Logp
4.9521
H Acceptors
5
H Donors
2
Rotatable Bonds
6
Other Options
| Image | Product Name | Manufacturer | Price Range | |
|---|---|---|---|---|
 | Sigma Aldrich Fine Chemicals Biosciences Aprepitant Related Compound B United States Pharmacopeia (USP) Reference Standard | 172822-29-6 | 10MG | Sigma Aldrich Fine Chemicals Biosciences | ₹ 1,34,277.86 | |
 | Aprepitant Related Compound B | Sigma Aldrich | ₹ 1,33,396.48 | |
 | 172822-29-6 | 5-(((2S,3R)-2-((S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1,2-dihydro-3H-1,2,4-triazol-3-one | A2B Chem | ₹ 95,228.28 |
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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
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Purity: 98%
MDL No: None
Storage: 4°C, protect from light
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₃H₂₁F₇N₄O₃
Molecular Weight: 534.43
Synonyms: ent-Aprepitant
SMILES: C[C@@H](C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)O[C@H](OCC2)[C@](C3=CC=C(C=C3)F)([H])N2CC4=NNC(N4)=O
Tpsa: 83.24
Logp: 4.9521
H Acceptors: 5
H Donors: 2
Rotatable Bonds: 6
Purity:
98%
MDL No:
None
Storage:
4°C, protect from light
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₃H₂₁F₇N₄O₃
Molecular Weight:
534.43
Synonyms:
ent-Aprepitant
SMILES:
C[C@@H](C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)O[C@H](OCC2)[C@](C3=CC=C(C=C3)F)([H])N2CC4=NNC(N4)=O
Tpsa:
83.24
Logp:
4.9521
H Acceptors:
5
H Donors:
2
Rotatable Bonds:
6
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₃H₂₁NO₃
Molecular Weight: 239.31
Synonyms: Des(isopropoxyethyl) Bisoprolol
SMILES: OCC1=CC=C(OCC(O)CNC(C)C)C=C1
Tpsa: 61.72
Logp: 0.9166
H Acceptors: 4
H Donors: 3
Rotatable Bonds: 7
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₃H₂₁NO₃
Molecular Weight:
239.31
Synonyms:
Des(isopropoxyethyl) Bisoprolol
SMILES:
OCC1=CC=C(OCC(O)CNC(C)C)C=C1
Tpsa:
61.72
Logp:
0.9166
H Acceptors:
4
H Donors:
3
Rotatable Bonds:
7
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₃H₃₄N₂O₄
Molecular Weight: 402.53
Synonyms: YWEWDYCKMBVUTR-UHFFFAOYSA-N
SMILES: OC(CNCC)COC1=CC=C(CC2=CC=C(C=C2)OCC(CNCC)O)C=C1
Tpsa: 82.98
Logp: 1.9758
H Acceptors: 6
H Donors: 4
Rotatable Bonds: 14
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₃H₃₄N₂O₄
Molecular Weight:
402.53
Synonyms:
YWEWDYCKMBVUTR-UHFFFAOYSA-N
SMILES:
OC(CNCC)COC1=CC=C(CC2=CC=C(C=C2)OCC(CNCC)O)C=C1
Tpsa:
82.98
Logp:
1.9758
H Acceptors:
6
H Donors:
4
Rotatable Bonds:
14
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₂H₃₀ClN₃O₆
Molecular Weight: 467.94
Synonyms: Bis(aminoethoxy) Amlodipine
SMILES: O=C(C1=C(COCCN)NC(COCCN)=C(C(OC)=O)C1C2=CC=CC=C2Cl)OCC
Tpsa: 135.13
Logp: 1.2217
H Acceptors: 9
H Donors: 3
Rotatable Bonds: 12
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₂H₃₀ClN₃O₆
Molecular Weight:
467.94
Synonyms:
Bis(aminoethoxy) Amlodipine
SMILES:
O=C(C1=C(COCCN)NC(COCCN)=C(C(OC)=O)C1C2=CC=CC=C2Cl)OCC
Tpsa:
135.13
Logp:
1.2217
H Acceptors:
9
H Donors:
3
Rotatable Bonds:
12