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 |
89466-05-7 / (3-amino-5-nitrophenyl)boronic acid
Basic Information
CAS
89466-05-7
Multi CAS
No
Molecular Formula
BC6H7N2O4
Molecular Weight
181.940000
Exact Mass
182.049887
InChI
InChI=1S/C6H7BN2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3,10-11H,8H2
InChIKey
KLVJZQJSYAKUKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
47.33
TPSA
109.62
LogP / Solubility
WLOGP
-1.14
MLOGP
-1.01
XLogP3
-1.14
Consensus LogP
-1.1
Log S (ESOL)
-0.46
Class (ESOL)
Very soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.13
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.64
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
