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CAS RN: 33548-34-4
1-BENZYL-6-OXO-1,4,5,6-TETRAHYDROPYRIDAZINE-3-CARBOXYLIC ACID
- Product code: SSC-139695
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 | Shenzhen | Inquiry |
33548-34-4 / 1-benzyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
Basic Information
CAS
33548-34-4
Multi CAS
No
Molecular Formula
C12H12N2O3
Molecular Weight
232.230000
Exact Mass
232.084792
InChI
InChI=1S/C12H12N2O3/c15-11-7-6-10(12(16)17)13-14(11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)
InChIKey
XSCGWIQJFOAUDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.3
TPSA
69.97
LogP / Solubility
WLOGP
1.25
MLOGP
1.1
XLogP3
0.6
Consensus LogP
0.98
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 33557-91-4 2-[(cyclohexylcarbaMoyl)aMino]acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/33557-91-4.gif)
