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 | Hong Kong | Inquiry |
476620-22-1 / (3-pyrazol-1-ylphenyl)boronic acid
Basic Information
CAS
476620-22-1
Multi CAS
No
Molecular Formula
BC9H9N2O2
Molecular Weight
187.990000
Exact Mass
188.075708
InChI
InChI=1S/C9H9BN2O2/c13-10(14)8-3-1-4-9(7-8)12-6-2-5-11-12/h1-7,13-14H
InChIKey
NMBKAXJHGMDYGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.39
TPSA
58.28
LogP / Solubility
WLOGP
-0.45
MLOGP
-0.4
XLogP3
-0.45
Consensus LogP
-0.43
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.75
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)
-4.18
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
