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 | Hong Kong | Inquiry |
1245816-26-5 / (3-methyl-2H-indazol-6-yl)boronic acid
Basic Information
CAS
1245816-26-5
Multi CAS
No
Molecular Formula
C8H9BN2O2
Molecular Weight
175.980000
Exact Mass
176.075708
SMILES
B(C1=CC2=NNC(=C2C=C1)C)(O)O
InChI
InChI=1S/C8H9BN2O2/c1-5-7-3-2-6(9(12)13)4-8(7)11-10-5/h2-4,12-13H,1H3,(H,10,11)
InChIKey
BILMNHWUQJFDED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
50.66
TPSA
69.14
LogP / Solubility
WLOGP
-0.45
MLOGP
-0.4
XLogP3
-0.45
Consensus LogP
-0.43
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.55
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.11
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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