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: 0.25g, 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.
852631-64-2 / (3,4-dihydroxyphenyl)boronic acid
Basic Information
CAS
852631-64-2
Multi CAS
No
Molecular Formula
BC6H7O4
Molecular Weight
153.930000
Exact Mass
154.043739
InChI
InChI=1S/C6H7BO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-11H
InChIKey
BCWYQMRVLHIWQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
39.6
TPSA
80.92
LogP / Solubility
WLOGP
-1.22
MLOGP
-1.08
XLogP3
-1.22
Consensus LogP
-1.17
Log S (ESOL)
-0.36
Class (ESOL)
Very soluble
Log S (Ali)
0.06
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.23
Class (SILICOS-IT)
Highly 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)
-4.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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