CAS RN: 1223038-68-3
(buta-1,3-diyne-1,4-diylbis(4,1-phenylene))diboronic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1223038-68-3
- Purity/Analytical Methods: >99.0%
1223038-68-3 / [4-[4-(4-boronophenyl)buta-1,3-diynyl]phenyl]boronic acid
Basic Information
CAS
1223038-68-3
Multi CAS
No
Molecular Formula
C16H12B2O4
Molecular Weight
289.900000
Exact Mass
290.092169
SMILES
B(C1=CC=C(C=C1)C#CC#CC2=CC=C(C=C2)B(O)O)(O)O
InChI
InChI=1S/C16H12B2O4/c19-17(20)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21)22/h5-12,19-22H
InChIKey
IZHUAGFLAUNFMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
86.29
TPSA
80.92
LogP / Solubility
WLOGP
-1.55
MLOGP
-1.35
XLogP3
-1.55
Consensus LogP
-1.48
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.5
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)
-5.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 1223105-89-2 3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(1R,2R)-2-(diMethylaMino)-1,2-diphenylethyl]aMino]-3-Cyclobutene-1,2-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1223105-89-2.gif)