CAS RN: 1333002-41-7
1-BAPC
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.20251109 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1333002-41-7
- Purity/Analytical Methods: >99.0%
1333002-41-7 / (9-phenylcarbazol-1-yl)boronic acid
Basic Information
CAS
1333002-41-7
Multi CAS
No
Molecular Formula
C18H14BNO2
Molecular Weight
287.100000
Exact Mass
287.111759
SMILES
B(C1=C2C(=CC=C1)C3=CC=CC=C3N2C4=CC=CC=C4)(O)O
InChI
InChI=1S/C18H14BNO2/c21-19(22)16-11-6-10-15-14-9-4-5-12-17(14)20(18(15)16)13-7-2-1-3-8-13/h1-12,21-22H
InChIKey
RHRNTAKUNQTOEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
19
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
90.61
TPSA
45.39
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
2.46
Consensus LogP
2.37
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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