CS-1004017
Aprepitant Impurity 41
Manufacturer: ChemScene
CAS Number: 502537-39-5
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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
C₂₀H₂₀F₇NO₃
Molecular Weight
455.37
Synonyms
None
SMILES
[C@H]([C@@H](O)C1=CC=C(F)C=C1)(O[C@H](C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OCCN
Tpsa
64.71
Logp
4.9759
H Acceptors
4
H Donors
2
Rotatable Bonds
8
Related Products
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: C₂₀H₂₀F₇NO₃
Molecular Weight: 455.37
Synonyms: None
SMILES: [C@H]([C@@H](O)C1=CC=C(F)C=C1)(O[C@H](C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OCCN
Tpsa: 64.71
Logp: 4.9759
H Acceptors: 4
H Donors: 2
Rotatable Bonds: 8
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₀H₂₀F₇NO₃
Molecular Weight:
455.37
Synonyms:
None
SMILES:
[C@H]([C@@H](O)C1=CC=C(F)C=C1)(O[C@H](C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OCCN
Tpsa:
64.71
Logp:
4.9759
H Acceptors:
4
H Donors:
2
Rotatable Bonds:
8
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₄₆H₅₅NO₁₄
Molecular Weight: 845.93
Synonyms: None
SMILES: O(C(C)=O)[C@]12[C@]3([C@H](OC(=O)C4=CC=CC=C4)[C@@]5(O)C(C)(C)C([C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@]1(OC2)[H])=C(C)[C@@H](OC([C@@H]([C@@H](NC(/C=C/CCC)=O)C6=CC=CC=C6)O)=O)C5)[H]
Tpsa: 221.29
Logp: 3.7782
H Acceptors: 14
H Donors: 4
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:
C₄₆H₅₅NO₁₄
Molecular Weight:
845.93
Synonyms:
None
SMILES:
O(C(C)=O)[C@]12[C@]3([C@H](OC(=O)C4=CC=CC=C4)[C@@]5(O)C(C)(C)C([C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@]1(OC2)[H])=C(C)[C@@H](OC([C@@H]([C@@H](NC(/C=C/CCC)=O)C6=CC=CC=C6)O)=O)C5)[H]
Tpsa:
221.29
Logp:
3.7782
H Acceptors:
14
H Donors:
4
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: C₉H₂₁N
Molecular Weight: 143.27
Synonyms: None
SMILES: N(C)C(C)CCCC(C)C
Tpsa: 12.03
Logp: 2.4206
H Acceptors: 1
H Donors: 1
Rotatable Bonds: 5
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₉H₂₁N
Molecular Weight:
143.27
Synonyms:
None
SMILES:
N(C)C(C)CCCC(C)C
Tpsa:
12.03
Logp:
2.4206
H Acceptors:
1
H Donors:
1
Rotatable Bonds:
5
Purity: 95%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₈H₁₄N₄O
Molecular Weight: 182.22
Synonyms: None
SMILES: O=C(N)C1=C(N)C(=NN1C)C(C)C
Tpsa: 86.93
Logp: 0.2246
H Acceptors: 4
H Donors: 2
Rotatable Bonds: 2
Purity:
95%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₈H₁₄N₄O
Molecular Weight:
182.22
Synonyms:
None
SMILES:
O=C(N)C1=C(N)C(=NN1C)C(C)C
Tpsa:
86.93
Logp:
0.2246
H Acceptors:
4
H Donors:
2
Rotatable Bonds:
2