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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1303512-02-8 / tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
Basic Information
CAS
1303512-02-8
Multi CAS
No
Molecular Formula
C22H28ClN3O4
Molecular Weight
433.900000
Exact Mass
433.176834
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=C(C(=O)N(C=C2)CC3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C22H28ClN3O4/c1-22(2,3)30-21(29)25-12-10-24(11-13-25)15-17-8-9-26(20(28)19(17)27)14-16-4-6-18(23)7-5-16/h4-9,27H,10-15H2,1-3H3
InChIKey
UPJZLOCUUOIMNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
116
TPSA
75.01
LogP / Solubility
WLOGP
3.31
MLOGP
2.94
XLogP3
2.4
Consensus LogP
2.88
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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