CS-1002259
4H-1,2,4-Triazolium, 1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-[1-[[[methyl[3-[[[2-(methylamino)acetyl]oxy]methyl]-2-pyridinyl]amino]carbonyl]oxy]ethyl]-, iodide, hydrochloride 1:1:1
Manufacturer: ChemScene
CAS Number: 1872395-39-5
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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
C₃₅H₃₆ClF₂IN₈O₅S
Molecular Weight
881.13
Synonyms
None
SMILES
[C@@]([C@@H](C)C1=NC(=CS1)C2=CC=C(C#N)C=C2)(CN3C=[N+](C(OC(N(C)C4=C(COC(CNC)=O)C=CC=N4)=O)C)C=N3)(O)C5=C(F)C=CC(F)=C5.Cl.[I-]
Tpsa
159.37
Logp
2.01038
H Acceptors
12
H Donors
2
Rotatable Bonds
13
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: C₃₅H₃₆ClF₂IN₈O₅S
Molecular Weight: 881.13
Synonyms: None
SMILES: [C@@]([C@@H](C)C1=NC(=CS1)C2=CC=C(C#N)C=C2)(CN3C=[N+](C(OC(N(C)C4=C(COC(CNC)=O)C=CC=N4)=O)C)C=N3)(O)C5=C(F)C=CC(F)=C5.Cl.[I-]
Tpsa: 159.37
Logp: 2.01038
H Acceptors: 12
H Donors: 2
Rotatable Bonds: 13
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₃₅H₃₆ClF₂IN₈O₅S
Molecular Weight:
881.13
Synonyms:
None
SMILES:
[C@@]([C@@H](C)C1=NC(=CS1)C2=CC=C(C#N)C=C2)(CN3C=[N+](C(OC(N(C)C4=C(COC(CNC)=O)C=CC=N4)=O)C)C=N3)(O)C5=C(F)C=CC(F)=C5.Cl.[I-]
Tpsa:
159.37
Logp:
2.01038
H Acceptors:
12
H Donors:
2
Rotatable Bonds:
13
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₃₄H₄₁N₇O₅
Molecular Weight: 627.73
Synonyms: None
SMILES: CN1C=2C(=CC(C(N(CCC(OCC)=O)C3=CC=CC=N3)=O)=CC2)N=C1CNC4=CC=C(C(NC(OCCCC(C)C)=O)=N)C=C4
Tpsa: 151.53
Logp: 5.66817
H Acceptors: 10
H Donors: 3
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:
C₃₄H₄₁N₇O₅
Molecular Weight:
627.73
Synonyms:
None
SMILES:
CN1C=2C(=CC(C(N(CCC(OCC)=O)C3=CC=CC=N3)=O)=CC2)N=C1CNC4=CC=C(C(NC(OCCCC(C)C)=O)=N)C=C4
Tpsa:
151.53
Logp:
5.66817
H Acceptors:
10
H Donors:
3
Rotatable Bonds:
14
Purity: 97%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₉H₂₄N₄O₅
Molecular Weight: 388.42
Synonyms: None
SMILES: N(C(/C=C/C1=CC(OC)=C(OC)C=C1)=O)C2=C(N)N(CC)C(=O)N(CC)C2=O
Tpsa: 117.58
Logp: 1.3011
H Acceptors: 8
H Donors: 2
Rotatable Bonds: 7
Purity:
97%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₉H₂₄N₄O₅
Molecular Weight:
388.42
Synonyms:
None
SMILES:
N(C(/C=C/C1=CC(OC)=C(OC)C=C1)=O)C2=C(N)N(CC)C(=O)N(CC)C2=O
Tpsa:
117.58
Logp:
1.3011
H Acceptors:
8
H Donors:
2
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: C₇H₁₀N₂O₂S
Molecular Weight: 186.23
Synonyms: None
SMILES: O=C1N=C(SCCC)NC(=O)C1
Tpsa: 58.53
Logp: 0.5321
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:
C₇H₁₀N₂O₂S
Molecular Weight:
186.23
Synonyms:
None
SMILES:
O=C1N=C(SCCC)NC(=O)C1
Tpsa:
58.53
Logp:
0.5321
H Acceptors:
3
H Donors:
1
Rotatable Bonds:
2