CS-0379750
3-(((2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4'-fluoro-[1,1'-biphenyl]-4-yl)morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one Aprepitant Impurity
Manufacturer: ChemScene
CAS Number: 2348441-63-2
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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
C₂₉H₂₅F₇N₄O₃
Molecular Weight
610.52
Synonyms
None
SMILES
C[C@H](C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)O[C@@H](OCC2)[C@@](C3=CC=C(C4=CC=C(C=C4)F)C=C3)([H])N2CC5=NNC(N5)=O
Tpsa
83.24
Logp
6.6191
H Acceptors
5
H Donors
2
Rotatable Bonds
7
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: C₂₉H₂₅F₇N₄O₃
Molecular Weight: 610.52
Synonyms: None
SMILES: C[C@H](C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)O[C@@H](OCC2)[C@@](C3=CC=C(C4=CC=C(C=C4)F)C=C3)([H])N2CC5=NNC(N5)=O
Tpsa: 83.24
Logp: 6.6191
H Acceptors: 5
H Donors: 2
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:
C₂₉H₂₅F₇N₄O₃
Molecular Weight:
610.52
Synonyms:
None
SMILES:
C[C@H](C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)O[C@@H](OCC2)[C@@](C3=CC=C(C4=CC=C(C=C4)F)C=C3)([H])N2CC5=NNC(N5)=O
Tpsa:
83.24
Logp:
6.6191
H Acceptors:
5
H Donors:
2
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: C₂₆H₃₁NO₆
Molecular Weight: 453.53
Synonyms: GR 51092X
SMILES: CCOC(C1=C(C)N=C(C)C(C(OCC)=O)=C1C2=C(C=CC=C2)/C=C/C(OC(C)(C)C)=O)=O
Tpsa: 91.79
Logp: 5.07374
H Acceptors: 7
H Donors: 0
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:
C₂₆H₃₁NO₆
Molecular Weight:
453.53
Synonyms:
GR 51092X
SMILES:
CCOC(C1=C(C)N=C(C)C(C(OCC)=O)=C1C2=C(C=CC=C2)/C=C/C(OC(C)(C)C)=O)=O
Tpsa:
91.79
Logp:
5.07374
H Acceptors:
7
H Donors:
0
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: C₇H₁₇ClN₂O₂
Molecular Weight: 196.68
Synonyms: Levocarnitine Impurity 3（Levocarnitine EP Impurity C）
SMILES: C[N+](C)(C)C[C@H](O)CC(N)=O.[Cl-]
Tpsa: 63.32
Logp: -4.0671
H Acceptors: 2
H Donors: 2
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:
C₇H₁₇ClN₂O₂
Molecular Weight:
196.68
Synonyms:
Levocarnitine Impurity 3（Levocarnitine EP Impurity C）
SMILES:
C[N+](C)(C)C[C@H](O)CC(N)=O.[Cl-]
Tpsa:
63.32
Logp:
-4.0671
H Acceptors:
2
H Donors:
2
Rotatable Bonds:
4
Purity: 98%
MDL No: MFCD09753739
Storage: 4°C, protect from light
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₉H₂₉NO₂
Molecular Weight: 303.44
Synonyms: 1-[3-(4-tert-Butylbenzoyl)propyl]-4-hydroxypiperidine
SMILES: O=C(CCCN1CCC(CC1)O)C2=CC=C(C(C)(C)C)C=C2
Tpsa: 40.54
Logp: 3.4037
H Acceptors: 3
H Donors: 1
Rotatable Bonds: 5
Purity:
98%
MDL No:
MFCD09753739
Storage:
4°C, protect from light
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₉H₂₉NO₂
Molecular Weight:
303.44
Synonyms:
1-[3-(4-tert-Butylbenzoyl)propyl]-4-hydroxypiperidine
SMILES:
O=C(CCCN1CCC(CC1)O)C2=CC=C(C(C)(C)C)C=C2
Tpsa:
40.54
Logp:
3.4037
H Acceptors:
3
H Donors:
1
Rotatable Bonds:
5