CAS RN: 22871-75-6
NAPHTHALENE-1,4-DIBORONIC ACID
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS22871-75-6
- Purity/Analytical Methods: >99.0%
22871-75-6 / (4-borononaphthalen-1-yl)boronic acid
Basic Information
CAS
22871-75-6
Multi CAS
No
Molecular Formula
C10H10B2O4
Molecular Weight
215.800000
Exact Mass
216.076519
SMILES
B(C1=CC=C(C2=CC=CC=C12)B(O)O)(O)O
InChI
InChI=1S/C10H10B2O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6,13-16H
InChIKey
UQQNPIILEFDCRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
63.6
TPSA
80.92
LogP / Solubility
WLOGP
-1.8
MLOGP
-1.58
XLogP3
-1.8
Consensus LogP
-1.73
Log S (ESOL)
-0.37
Class (ESOL)
Very soluble
Log S (Ali)
-0.03
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.19
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)
-5.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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