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 | Shanghai | Inquiry |
1212021-54-9 / (3,5-dicyanophenyl)boronic acid
3,5-dicyanophenylboronic acid | (3,5-DICYANOPHENYL)BORONIC ACID | MFCD18383851
Basic Information
CAS
1212021-54-9
Multi CAS
No
Molecular Formula
C8H5BN2O2
Molecular Weight
171.950000
Exact Mass
172.044408
SMILES
B(C1=CC(=CC(=C1)C#N)C#N)(O)O
InChI
InChI=1S/C8H5BN2O2/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,12-13H
InChIKey
XNHAOCLTPNZEFX-UHFFFAOYSA-N
Synonyms
3,5-dicyanophenylboronic acid
(3,5-DICYANOPHENYL)BORONIC ACID
MFCD18383851
SCHEMBL27908
(35-Dicyanophenyl)boronic acid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
45.7
TPSA
88.04
LogP / Solubility
WLOGP
-0.89
MLOGP
-0.79
XLogP3
-0.89
Consensus LogP
-0.86
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.33
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.16
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)
-4.4
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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