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 |
124459-91-2 / 5,6-dichloro-1H-indazole-3-carboxylic acid
Basic Information
CAS
124459-91-2
Multi CAS
No
Molecular Formula
C8H4Cl2N2O2
Molecular Weight
231.030000
Exact Mass
229.964983
SMILES
C1=C2C(=CC(=C1Cl)Cl)NN=C2C(=O)O
InChI
InChI=1S/C8H4Cl2N2O2/c9-4-1-3-6(2-5(4)10)11-12-7(3)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKey
ZWNPONGTCXWARN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.07
TPSA
65.98
LogP / Solubility
WLOGP
2.57
MLOGP
2.26
XLogP3
2.7
Consensus LogP
2.51
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31
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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