CS-1003132
Aprepitant Impurity E
Manufacturer: ChemScene
CAS Number: 2475188-05-5
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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
C₂₀H₁₉ClF₇NO₂
Molecular Weight
473.81
Synonyms
None
SMILES
O([C@@H](C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[C@H]2[C@H](NCCO2)C3=CC=C(F)C=C3.Cl
Tpsa
30.49
Logp
6.0499
H Acceptors
3
H Donors
1
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: C₂₀H₁₉ClF₇NO₂
Molecular Weight: 473.81
Synonyms: None
SMILES: O([C@@H](C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[C@H]2[C@H](NCCO2)C3=CC=C(F)C=C3.Cl
Tpsa: 30.49
Logp: 6.0499
H Acceptors: 3
H Donors: 1
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:
C₂₀H₁₉ClF₇NO₂
Molecular Weight:
473.81
Synonyms:
None
SMILES:
O([C@@H](C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[C@H]2[C@H](NCCO2)C3=CC=C(F)C=C3.Cl
Tpsa:
30.49
Logp:
6.0499
H Acceptors:
3
H Donors:
1
Rotatable Bonds:
4
Purity: 95%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₇H₁₉NO₅S
Molecular Weight: 349.40
Synonyms: None
SMILES: O=C(O)C=1C=C(C=CC1OCC(C)C)C2=NC(=C(S2)C(=O)OC)C
Tpsa: 85.72
Logp: 3.63812
H Acceptors: 6
H Donors: 1
Rotatable Bonds: 6
Purity:
95%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₇H₁₉NO₅S
Molecular Weight:
349.40
Synonyms:
None
SMILES:
O=C(O)C=1C=C(C=CC1OCC(C)C)C2=NC(=C(S2)C(=O)OC)C
Tpsa:
85.72
Logp:
3.63812
H Acceptors:
6
H Donors:
1
Rotatable Bonds:
6
Purity: 98%
MDL No: None
Storage: 4°C
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₁H₂₈O₃
Molecular Weight: 328.45
Synonyms: None
SMILES: C[C@@]12[C@]([C@]3([C@@]([C@]4(C)C(CC3)=CC(=O)C=C4)(CC1)[H])[H])(CC[C@@]2(C(C)=O)O)[H]
Tpsa: 54.37
Logp: 3.6144
H Acceptors: 3
H Donors: 1
Rotatable Bonds: 1
Purity:
98%
MDL No:
None
Storage:
4°C
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₁H₂₈O₃
Molecular Weight:
328.45
Synonyms:
None
SMILES:
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)C(CC3)=CC(=O)C=C4)(CC1)[H])[H])(CC[C@@]2(C(C)=O)O)[H]
Tpsa:
54.37
Logp:
3.6144
H Acceptors:
3
H Donors:
1
Rotatable Bonds:
1
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₈H₃₅NO₇S
Molecular Weight: 529.65
Synonyms: None
SMILES: S(=O)(=O)([O-])C1=CC=CC=C1.C([C@@H]1C=2C(=CC(OC)=C(OC)C2)CC[N+]1(C)C)C3=CC(OC)=C(OC)C=C3
Tpsa: 94.12
Logp: 4.228
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:
C₂₈H₃₅NO₇S
Molecular Weight:
529.65
Synonyms:
None
SMILES:
S(=O)(=O)([O-])C1=CC=CC=C1.C([C@@H]1C=2C(=CC(OC)=C(OC)C2)CC[N+]1(C)C)C3=CC(OC)=C(OC)C=C3
Tpsa:
94.12
Logp:
4.228
H Acceptors:
7
H Donors:
0
Rotatable Bonds:
7