CAS RN: 1009817-63-3
b-AP15
Product Availability
Choose a grade to view its available package options.
6 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250703 | 10mg | Out of stock | Inquiry | ||
| Batchno.20250731 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20250828 | 1mg | In stock | Shanghai | Inquiry | |
| Batchno.20250711 | 25mg | In stock | Shanghai, Wuhan | Inquiry | |
| Batchno.20250210 | 50mg | In stock | Wuhan | Inquiry | |
| Batchno.20251017 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS1009817-63-3
- Purity/Analytical Methods: >99.0%
1009817-63-3 / (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
(3Z,5E)-1-Acryloyl-3,5-bis(4-nitrobenzylidene)-piperidin-4-one | 3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one | b-AP15(NSC687852)
Basic Information
CAS
1009817-63-3
Multi CAS
Yes
Molecular Formula
C22H17N3O6
Molecular Weight
419.400000
Exact Mass
419.111735
SMILES
C=CC(=O)N1C/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C1
InChI
InChI=1S/C22H17N3O6/c1-2-21(26)23-13-17(11-15-3-7-19(8-4-15)24(28)29)22(27)18(14-23)12-16-5-9-20(10-6-16)25(30)31/h2-12H,1,13-14H2/b17-11+,18-12+
InChIKey
GFARQYQBWJLZMW-JYFOCSDGSA-N
Synonyms
(3Z,5E)-1-Acryloyl-3,5-bis(4-nitrobenzylidene)-piperidin-4-one
3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
b-AP15(NSC687852)
NCIMech_000722
SCHEMBL14798453
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
113.93
TPSA
123.66
LogP / Solubility
WLOGP
3.57
MLOGP
3.17
XLogP3
3.3
Consensus LogP
3.35
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.95
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501
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