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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1788041-66-6 / 2-methylindazole-3,7-dicarbaldehyde
Basic Information
CAS
1788041-66-6
Multi CAS
No
Molecular Formula
C10H8N2O2
Molecular Weight
188.180000
Exact Mass
188.058578
SMILES
CN1C(=C2C=CC=C(C2=N1)C=O)C=O
InChI
InChI=1S/C10H8N2O2/c1-12-9(6-14)8-4-2-3-7(5-13)10(8)11-12/h2-6H,1H3
InChIKey
GETAPNQYTGJFKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
51.49
TPSA
51.96
LogP / Solubility
WLOGP
1.2
MLOGP
1.05
XLogP3
0.8
Consensus LogP
1.02
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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