CAS RN: 1363381-41-2
Methyl 1-Methyl 5-broMo-1H-indazole-3-carboxylate
- Product code: SSC-045325
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 |
1363381-41-2 / methyl 5-bromo-1-methylindazole-3-carboxylate
Basic Information
CAS
1363381-41-2
Multi CAS
No
Molecular Formula
C10H9BrN2O2
Molecular Weight
269.090000
Exact Mass
267.984740
SMILES
CN1C2=C(C=C(C=C2)Br)C(=N1)C(=O)OC
InChI
InChI=1S/C10H9BrN2O2/c1-13-8-4-3-6(11)5-7(8)9(12-13)10(14)15-2/h3-5H,1-2H3
InChIKey
LUFFZUUZKALCOA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
59.75
TPSA
44.12
LogP / Solubility
WLOGP
2.12
MLOGP
1.88
XLogP3
2.4
Consensus LogP
2.13
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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