![CAS 1429901-27-8 3-(6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1429901-27-8.gif)
CAS RN: 1429901-27-8
3-(6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid
- Product code: SSC-054291
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1429901-27-8 / 3-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
Basic Information
CAS
1429901-27-8
Multi CAS
No
Molecular Formula
C10H13N5O2
Molecular Weight
235.240000
Exact Mass
235.106925
SMILES
CN(C)C1=NN2C(=NN=C2CCC(=O)O)C=C1
InChI
InChI=1S/C10H13N5O2/c1-14(2)9-4-3-7-11-12-8(15(7)13-9)5-6-10(16)17/h3-4H,5-6H2,1-2H3,(H,16,17)
InChIKey
YEALYKGQUPPYOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
61.07
TPSA
83.62
LogP / Solubility
WLOGP
0.21
MLOGP
0.19
Consensus LogP
0.13
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
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)
-4.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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