CS-1001994
Upadacitinib Impurity 5
Manufacturer: ChemScene
CAS Number: 1708997-42-5
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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
C₂₉H₂₉N₅O₄S
Molecular Weight
543.64
Synonyms
None
SMILES
S(=O)(=O)(N1C2=C(N3C(=CN=C3C=N2)[C@@H]4[C@H](CC)CN(C(OCC5=CC=CC=C5)=O)C4)C=C1)C6=CC=C(C)C=C6
Tpsa
98.8
Logp
4.99162
H Acceptors
8
H Donors
0
Rotatable Bonds
6
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: C₂₉H₂₉N₅O₄S
Molecular Weight: 543.64
Synonyms: None
SMILES: S(=O)(=O)(N1C2=C(N3C(=CN=C3C=N2)[C@@H]4[C@H](CC)CN(C(OCC5=CC=CC=C5)=O)C4)C=C1)C6=CC=C(C)C=C6
Tpsa: 98.8
Logp: 4.99162
H Acceptors: 8
H Donors: 0
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:
C₂₉H₂₉N₅O₄S
Molecular Weight:
543.64
Synonyms:
None
SMILES:
S(=O)(=O)(N1C2=C(N3C(=CN=C3C=N2)[C@@H]4[C@H](CC)CN(C(OCC5=CC=CC=C5)=O)C4)C=C1)C6=CC=C(C)C=C6
Tpsa:
98.8
Logp:
4.99162
H Acceptors:
8
H Donors:
0
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: 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