CAS RN: 1803179-52-3
(1-Phenyl-1,3-benzodiazol-5-yl)boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250805 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1803179-52-3
- Purity/Analytical Methods: >99.0%
1803179-52-3 / (1-phenylbenzimidazol-5-yl)boronic acid
Basic Information
CAS
1803179-52-3
Multi CAS
No
Molecular Formula
C13H11BN2O2
Molecular Weight
238.050000
Exact Mass
238.091358
SMILES
B(C1=CC2=C(C=C1)N(C=N2)C3=CC=CC=C3)(O)O
InChI
InChI=1S/C13H11BN2O2/c17-14(18)10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h1-9,17-18H
InChIKey
SNTPKDXAJMSHAK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.9
TPSA
58.28
LogP / Solubility
WLOGP
0.71
MLOGP
0.63
XLogP3
0.71
Consensus LogP
0.68
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67
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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