CAS RN: 1825345-33-2
AZ9482
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
- Product code: SSC-084526
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 | Hong Kong | Inquiry |
1825345-33-2 / 2-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
Basic Information
CAS
1825345-33-2
Multi CAS
No
Molecular Formula
C26H22N6O2
Molecular Weight
450.500000
Exact Mass
450.180424
SMILES
C1CN(CCN1C2=C(C=CC=N2)C#N)C(=O)C3=CC=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54
InChI
InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)
InChIKey
ZDDPBFWHZOJFHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
128.68
TPSA
105.98
LogP / Solubility
WLOGP
2.74
MLOGP
2.44
XLogP3
2.6
Consensus LogP
2.59
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
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)
-3.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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