CS-1001995
Aprepitant Impurity 39
Manufacturer: ChemScene
CAS Number: 170902-78-0
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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
C₂₀H₁₉F₆NO₂
Molecular Weight
419.36
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=CC=C3
Tpsa
30.49
Logp
5.489
H Acceptors
3
H Donors
1
Rotatable Bonds
4
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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
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: C₂₀H₁₉F₆NO₂
Molecular Weight: 419.36
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=CC=C3
Tpsa: 30.49
Logp: 5.489
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:
C₂₀H₁₉F₆NO₂
Molecular Weight:
419.36
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=CC=C3
Tpsa:
30.49
Logp:
5.489
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: C₂₀H₁₇ClN₂O₅
Molecular Weight: 400.81
Synonyms: None
SMILES: O=C(OCC=1C=CC=CC1)N2N=C3C=4C=CC(Cl)=CC4CC3(OC2)C(=O)OC
Tpsa: 77.43
Logp: 3.1385
H Acceptors: 6
H Donors: 0
Rotatable Bonds: 3
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₀H₁₇ClN₂O₅
Molecular Weight:
400.81
Synonyms:
None
SMILES:
O=C(OCC=1C=CC=CC1)N2N=C3C=4C=CC(Cl)=CC4CC3(OC2)C(=O)OC
Tpsa:
77.43
Logp:
3.1385
H Acceptors:
6
H Donors:
0
Rotatable Bonds:
3
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₀H₁₁Cl₂NO
Molecular Weight: 232.11
Synonyms: None
SMILES: O=C(NC1=CC=C(C=C1C)C)C(Cl)Cl
Tpsa: 29.1
Logp: 3.04564
H Acceptors: 1
H Donors: 1
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:
C₁₀H₁₁Cl₂NO
Molecular Weight:
232.11
Synonyms:
None
SMILES:
O=C(NC1=CC=C(C=C1C)C)C(Cl)Cl
Tpsa:
29.1
Logp:
3.04564
H Acceptors:
1
H Donors:
1
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: C₁₀H₁₂ClNO₃S₂
Molecular Weight: 293.79
Synonyms: None
SMILES: O=S1(=O)C=2SC(Cl)=CC2C=CN1CCCOC
Tpsa: 46.61
Logp: 2.413
H Acceptors: 4
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:
C₁₀H₁₂ClNO₃S₂
Molecular Weight:
293.79
Synonyms:
None
SMILES:
O=S1(=O)C=2SC(Cl)=CC2C=CN1CCCOC
Tpsa:
46.61
Logp:
2.413
H Acceptors:
4
H Donors:
0
Rotatable Bonds:
4