Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1204130-47-1 / 2,3-dihydroxybutanedioic acid;1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
Azaperone tartrate | 2,3-dihydroxybutanedioic acid;1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one | SCHEMBL3087530
Basic Information
CAS
1204130-47-1
Multi CAS
Yes
Molecular Formula
C23H28FN3O7
Molecular Weight
477.500000
Exact Mass
477.191128
SMILES
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3.C(C(C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C19H22FN3O.C4H6O6/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19;5-1(3(7)8)2(6)4(9)10/h1-2,5-10H,3-4,11-15H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKey
OGGGBRPQTRXSAS-UHFFFAOYSA-N
Synonyms
Azaperone tartrate
2,3-dihydroxybutanedioic acid;1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
SCHEMBL3087530
MFCD32632829
SY266814
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
4
Molar refractivity
120.14
TPSA
151.5
LogP / Solubility
WLOGP
0.88
MLOGP
0.81
XLogP3
0.88
Consensus LogP
0.86
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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