CAS RN: 1922898-82-5
2-(5-methyl-6-oxo-1,6-dihydropyridazin-3-yl)acetic acid
- Product code: SSC-089979
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 | Shanghai | Inquiry |
1922898-82-5 / 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetic acid
Basic Information
CAS
1922898-82-5
Multi CAS
No
Molecular Formula
C7H8N2O3
Molecular Weight
168.150000
Exact Mass
168.053492
SMILES
CC1=CC(=NNC1=O)CC(=O)O
InChI
InChI=1S/C7H8N2O3/c1-4-2-5(3-6(10)11)8-9-7(4)12/h2H,3H2,1H3,(H,9,12)(H,10,11)
InChIKey
BOUCOHOJTKZQRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
40.93
TPSA
83.05
LogP / Solubility
WLOGP
-0.29
MLOGP
-0.26
XLogP3
-0.3
Consensus LogP
-0.28
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-0.73
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.75
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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