CS-0915062
(1S,2R,3S)-Aprepitant
Manufacturer: ChemScene
CAS Number: 170902-81-5
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Purity
≥95%
MDL No
None
Storage
Sealed in dry,2-8℃
Shipping
Room temperature in continental US; may vary elsewhere.
Molecular Formula
C₂₃H₂₁F₇N₄O₃
Molecular Weight
534.43
Synonyms
None
SMILES
C(N1[C@H]([C@@H](O[C@@H](C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OCC1)C3=CC=C(F)C=C3)C4=NNC(=O)N4
Tpsa
83.24
Logp
4.9521
H Acceptors
5
H Donors
2
Rotatable Bonds
6
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: ≥95%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₃H₂₁F₇N₄O₃
Molecular Weight: 534.43
Synonyms: None
SMILES: C(N1[C@H]([C@@H](O[C@@H](C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OCC1)C3=CC=C(F)C=C3)C4=NNC(=O)N4
Tpsa: 83.24
Logp: 4.9521
H Acceptors: 5
H Donors: 2
Rotatable Bonds: 6
Purity:
≥95%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₃H₂₁F₇N₄O₃
Molecular Weight:
534.43
Synonyms:
None
SMILES:
C(N1[C@H]([C@@H](O[C@@H](C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OCC1)C3=CC=C(F)C=C3)C4=NNC(=O)N4
Tpsa:
83.24
Logp:
4.9521
H Acceptors:
5
H Donors:
2
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: C₈H₉NO₃
Molecular Weight: 167.16
Synonyms: None
SMILES: ON=CC1=CC=C(OC)C(O)=C1
Tpsa: 62.05
Logp: 1.2089
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:
C₈H₉NO₃
Molecular Weight:
167.16
Synonyms:
None
SMILES:
ON=CC1=CC=C(OC)C(O)=C1
Tpsa:
62.05
Logp:
1.2089
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: C₁₀H₇BrN₂O₃
Molecular Weight: 283.08
Synonyms: None
SMILES: OC1=C([N+]([O-])=O)C(C)=NC2=CC=C(Br)C=C12
Tpsa: 76.26
Logp: 2.91952
H Acceptors: 4
H Donors: 1
Rotatable Bonds: 1
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₀H₇BrN₂O₃
Molecular Weight:
283.08
Synonyms:
None
SMILES:
OC1=C([N+]([O-])=O)C(C)=NC2=CC=C(Br)C=C12
Tpsa:
76.26
Logp:
2.91952
H Acceptors:
4
H Donors:
1
Rotatable Bonds:
1
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₀H₁₅NO₄S
Molecular Weight: 245.30
Synonyms: None
SMILES: O=S(=O)(C)CC(N)C1=CC=C(OC)C(O)=C1
Tpsa: 89.62
Logp: 0.4452
H Acceptors: 5
H Donors: 2
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:
C₁₀H₁₅NO₄S
Molecular Weight:
245.30
Synonyms:
None
SMILES:
O=S(=O)(C)CC(N)C1=CC=C(OC)C(O)=C1
Tpsa:
89.62
Logp:
0.4452
H Acceptors:
5
H Donors:
2
Rotatable Bonds:
4