CS-1000589
Benzonitrile, 4-[2-[(1S,2R)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-, hydrochloride 1:1
Manufacturer: ChemScene
CAS Number: 1176834-54-0
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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
C₂₂H₁₈ClF₂N₅OS
Molecular Weight
473.93
Synonyms
None
SMILES
[C@@]([C@H](C)C1=NC(=CS1)C2=CC=C(C#N)C=C2)(CN3C=NC=N3)(O)C4=C(F)C=CC(F)=C4.Cl
Tpsa
87.62
Logp
4.66478
H Acceptors
7
H Donors
1
Rotatable Bonds
6
SAFETY INFORMATION
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: C₂₂H₁₈ClF₂N₅OS
Molecular Weight: 473.93
Synonyms: None
SMILES: [C@@]([C@H](C)C1=NC(=CS1)C2=CC=C(C#N)C=C2)(CN3C=NC=N3)(O)C4=C(F)C=CC(F)=C4.Cl
Tpsa: 87.62
Logp: 4.66478
H Acceptors: 7
H Donors: 1
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:
C₂₂H₁₈ClF₂N₅OS
Molecular Weight:
473.93
Synonyms:
None
SMILES:
[C@@]([C@H](C)C1=NC(=CS1)C2=CC=C(C#N)C=C2)(CN3C=NC=N3)(O)C4=C(F)C=CC(F)=C4.Cl
Tpsa:
87.62
Logp:
4.66478
H Acceptors:
7
H Donors:
1
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: C₁₅H₁₅N₃O₇S
Molecular Weight: 381.36
Synonyms: None
SMILES: [C@@H](NC(/C(=N\OC)/C1=CC=CO1)=O)(C(O)=O)[C@@]2(N=C(C(O)=O)C(=C)CS2)[H]
Tpsa: 150.79
Logp: 0.3542
H Acceptors: 8
H Donors: 3
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:
C₁₅H₁₅N₃O₇S
Molecular Weight:
381.36
Synonyms:
None
SMILES:
[C@@H](NC(/C(=N\OC)/C1=CC=CO1)=O)(C(O)=O)[C@@]2(N=C(C(O)=O)C(=C)CS2)[H]
Tpsa:
150.79
Logp:
0.3542
H Acceptors:
8
H Donors:
3
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: C₃₇H₄₈N₆O₅S₂
Molecular Weight: 720.94
Synonyms: None
SMILES: [C@H](CC1=CC=CC=C1)(C[C@@H]([C@H](CC2=CC=CC=C2)NC(OCC3=CN=CS3)=O)O)NC([C@H](NC(N(CC=4SC(C(C)C)=NC4)C)=O)C(C)C)=O
Tpsa: 145.78
Logp: 5.9052
H Acceptors: 9
H Donors: 4
Rotatable Bonds: 17
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₃₇H₄₈N₆O₅S₂
Molecular Weight:
720.94
Synonyms:
None
SMILES:
[C@H](CC1=CC=CC=C1)(C[C@@H]([C@H](CC2=CC=CC=C2)NC(OCC3=CN=CS3)=O)O)NC([C@H](NC(N(CC=4SC(C(C)C)=NC4)C)=O)C(C)C)=O
Tpsa:
145.78
Logp:
5.9052
H Acceptors:
9
H Donors:
4
Rotatable Bonds:
17
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₄H₁₈BrClN₂O
Molecular Weight: 345.66
Synonyms: None
SMILES: O=C(C1=CC(Br)=CC=C1Cl)N2CCN(CC2)C(C)C
Tpsa: 23.55
Logp: 3.2687
H Acceptors: 2
H Donors: 0
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:
C₁₄H₁₈BrClN₂O
Molecular Weight:
345.66
Synonyms:
None
SMILES:
O=C(C1=CC(Br)=CC=C1Cl)N2CCN(CC2)C(C)C
Tpsa:
23.55
Logp:
3.2687
H Acceptors:
2
H Donors:
0
Rotatable Bonds:
2