CS-0914078
4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)-1-benzyl-1-(4-(1-((2S,3S)-2-hydroxypentan-3-yl)-5-oxo-1H-1,2,4-triazol-4(5H)-yl)phenyl)piperazin-1-ium
Manufacturer: ChemScene
CAS Number: 1819334-66-1
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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
C₄₄H₄₉F₂N₈O₄+
Molecular Weight
791.91
Synonyms
None
SMILES
C([C@@]1(C[C@H](COC2=CC=C(C=C2)[N+]3(CC4=CC=CC=C4)CCN(CC3)C5=CC=C(C=C5)N6C(=O)N([C@H]([C@H](C)O)CC)N=C6)CO1)C7=C(F)C=C(F)C=C7)N8C=NC=N8
Tpsa
112.46
Logp
6.2743
H Acceptors
11
H Donors
1
Rotatable Bonds
14
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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: C₄₄H₄₉F₂N₈O₄+
Molecular Weight: 791.91
Synonyms: None
SMILES: C([C@@]1(C[C@H](COC2=CC=C(C=C2)[N+]3(CC4=CC=CC=C4)CCN(CC3)C5=CC=C(C=C5)N6C(=O)N([C@H]([C@H](C)O)CC)N=C6)CO1)C7=C(F)C=C(F)C=C7)N8C=NC=N8
Tpsa: 112.46
Logp: 6.2743
H Acceptors: 11
H Donors: 1
Rotatable Bonds: 14
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₄₄H₄₉F₂N₈O₄+
Molecular Weight:
791.91
Synonyms:
None
SMILES:
C([C@@]1(C[C@H](COC2=CC=C(C=C2)[N+]3(CC4=CC=CC=C4)CCN(CC3)C5=CC=C(C=C5)N6C(=O)N([C@H]([C@H](C)O)CC)N=C6)CO1)C7=C(F)C=C(F)C=C7)N8C=NC=N8
Tpsa:
112.46
Logp:
6.2743
H Acceptors:
11
H Donors:
1
Rotatable Bonds:
14
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₀H₂₄N₂O₃
Molecular Weight: 340.42
Synonyms: None
SMILES: C(O)(=O)[C@@]1(O)N2C=3[C@@]4([C@](CC)(C1)CCCN4CCC3C=5C2=CC=CC5)[H]
Tpsa: 65.7
Logp: 2.8641
H Acceptors: 4
H Donors: 2
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:
C₂₀H₂₄N₂O₃
Molecular Weight:
340.42
Synonyms:
None
SMILES:
C(O)(=O)[C@@]1(O)N2C=3[C@@]4([C@](CC)(C1)CCCN4CCC3C=5C2=CC=CC5)[H]
Tpsa:
65.7
Logp:
2.8641
H Acceptors:
4
H Donors:
2
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: C₂₀H₂₄N₂NaO₃
Molecular Weight: 363.41
Synonyms: None
SMILES: C(O)(=O)[C@]1(O)N2C=3[C@@]4([C@](CC)(C1)CCCN4CCC3C=5C2=CC=CC5)[H].[Na]
Tpsa: 65.7
Logp: 2.4833
H Acceptors: 4
H Donors: 2
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:
C₂₀H₂₄N₂NaO₃
Molecular Weight:
363.41
Synonyms:
None
SMILES:
C(O)(=O)[C@]1(O)N2C=3[C@@]4([C@](CC)(C1)CCCN4CCC3C=5C2=CC=CC5)[H].[Na]
Tpsa:
65.7
Logp:
2.4833
H Acceptors:
4
H Donors:
2
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: C₂₀H₂₄N₂O₂
Molecular Weight: 324.42
Synonyms: None
SMILES: C(C)[C@]12[C@]3(C=4N(C=5C(C4CCN3CCC1)=CC=CC5)C(C(O)=O)C2)[H]
Tpsa: 45.47
Logp: 3.7601
H Acceptors: 3
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:
C₂₀H₂₄N₂O₂
Molecular Weight:
324.42
Synonyms:
None
SMILES:
C(C)[C@]12[C@]3(C=4N(C=5C(C4CCN3CCC1)=CC=CC5)C(C(O)=O)C2)[H]
Tpsa:
45.47
Logp:
3.7601
H Acceptors:
3
H Donors:
1
Rotatable Bonds:
2