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 | Beijing | Inquiry |
1000340-67-9 / 4-chloro-7-methyl-2H-indazole-3-carbaldehyde
4-Chloro-7-methyl-1H-indazole-3-carbaldehyde | 1000340-67-9 | 4-chloro-7-methyl-2H-indazole-3-carbaldehyde
Basic Information
CAS
1000340-67-9
Multi CAS
No
Molecular Formula
C9H7ClN2O
Molecular Weight
194.620000
Exact Mass
194.024691
SMILES
CC1=CC=C(C2=C(NN=C12)C=O)Cl
InChI
InChI=1S/C9H7ClN2O/c1-5-2-3-6(10)8-7(4-13)11-12-9(5)8/h2-4H,1H3,(H,11,12)
InChIKey
ZXDYFDLFHVNOOI-UHFFFAOYSA-N
Synonyms
4-Chloro-7-methyl-1H-indazole-3-carbaldehyde
1000340-67-9
4-chloro-7-methyl-2H-indazole-3-carbaldehyde
4-Chloro-7-methyl-3-formyl (1H)indazole
UCA06516
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.23
TPSA
45.75
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
2.3
Consensus LogP
2.23
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
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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