CS-1003219
Ibrutinib Impurity 114
Manufacturer: ChemScene
CAS Number: 2554619-82-6
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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
C₂₅H₂₆N₆O₃
Molecular Weight
458.51
Synonyms
None
SMILES
O=C(N1CCCC(N2N=C(C=3C=CC(OC=4C=CC=CC4)=CC3)C=5C(=NC=NC52)N)C1)CCO
Tpsa
119.39
Logp
3.4137
H Acceptors
8
H Donors
2
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: C₂₅H₂₆N₆O₃
Molecular Weight: 458.51
Synonyms: None
SMILES: O=C(N1CCCC(N2N=C(C=3C=CC(OC=4C=CC=CC4)=CC3)C=5C(=NC=NC52)N)C1)CCO
Tpsa: 119.39
Logp: 3.4137
H Acceptors: 8
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:
C₂₅H₂₆N₆O₃
Molecular Weight:
458.51
Synonyms:
None
SMILES:
O=C(N1CCCC(N2N=C(C=3C=CC(OC=4C=CC=CC4)=CC3)C=5C(=NC=NC52)N)C1)CCO
Tpsa:
119.39
Logp:
3.4137
H Acceptors:
8
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: C₉H₉NO₄
Molecular Weight: 195.17
Synonyms: None
SMILES: O=C(O)C1C2=CC(O)=C(O)C=C2NC1
Tpsa: 89.79
Logp: 0.6915
H Acceptors: 4
H Donors: 4
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:
C₉H₉NO₄
Molecular Weight:
195.17
Synonyms:
None
SMILES:
O=C(O)C1C2=CC(O)=C(O)C=C2NC1
Tpsa:
89.79
Logp:
0.6915
H Acceptors:
4
H Donors:
4
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: C₁₄H₁₂ClNO₂
Molecular Weight: 261.70
Synonyms: None
SMILES: O=C(O)C1=NC=CC=C1CCC=2C=CC=C(Cl)C2
Tpsa: 50.19
Logp: 3.2184
H Acceptors: 2
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:
C₁₄H₁₂ClNO₂
Molecular Weight:
261.70
Synonyms:
None
SMILES:
O=C(O)C1=NC=CC=C1CCC=2C=CC=C(Cl)C2
Tpsa:
50.19
Logp:
3.2184
H Acceptors:
2
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: C₈H₁₄O₂S
Molecular Weight: 174.26
Synonyms: None
SMILES: O=C(O)CCCCC1SCC1
Tpsa: 37.3
Logp: 2.1369
H Acceptors: 2
H Donors: 1
Rotatable Bonds: 5
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₈H₁₄O₂S
Molecular Weight:
174.26
Synonyms:
None
SMILES:
O=C(O)CCCCC1SCC1
Tpsa:
37.3
Logp:
2.1369
H Acceptors:
2
H Donors:
1
Rotatable Bonds:
5