![CAS 1133057-98-3 [9-(Naphthalen-2-yl)-9H-carbazol-3-yl]boronic Acid (contains varying amounts of Anhydride) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/n1098-jpgcontextbwfzdgvyfhjvb3r8mjizmzl8aw1hz2uvanblz3xozgmvadzmlzkxnduynzy4otexnjyvtjewotguanbnfgu3yzzlztjlzwjlzmfhyte5ndgwzjdkzgm2zwu0m2rkmjk1owjmzgeyotc0nze3zgmyntrlmji4n2vlnty0nzg.jpeg)
CAS RN: 1133057-98-3
[9-(Naphthalen-2-yl)-9H-carbazol-3-yl]boronic Acid (contains varying amounts of Anhydride)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250709 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTN1098
1133057-98-3 / (9-naphthalen-2-ylcarbazol-3-yl)boronic acid
[9-(Naphthalen-2-yl)-9H-carbaZol-3-yl]boronic Acid (contains varying amounts of Anhydride) | (9-(Naphthalen-2-yl)-9H-carbazol-3-yl)boronic Acid (contains varying amounts of Anhydride) | RefChem:405523
Basic Information
CAS
1133057-98-3
Multi CAS
Yes
Molecular Formula
C22H16BNO2
Molecular Weight
337.200000
Exact Mass
337.127409
SMILES
B(C1=CC2=C(C=C1)N(C3=CC=CC=C32)C4=CC5=CC=CC=C5C=C4)(O)O
InChI
InChI=1S/C22H16BNO2/c25-23(26)17-10-12-22-20(14-17)19-7-3-4-8-21(19)24(22)18-11-9-15-5-1-2-6-16(15)13-18/h1-14,25-26H
InChIKey
NJKCFLBYPCPLOS-UHFFFAOYSA-N
Synonyms
[9-(Naphthalen-2-yl)-9H-carbaZol-3-yl]boronic Acid (contains varying amounts of Anhydride)
(9-(Naphthalen-2-yl)-9H-carbazol-3-yl)boronic Acid (contains varying amounts of Anhydride)
RefChem:405523
878-806-4
(9-(Naphthalen-2-yl)-9H-carbazol-3-yl)boronic acid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
23
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
108.11
TPSA
45.39
LogP / Solubility
WLOGP
3.62
MLOGP
3.2
XLogP3
3.62
Consensus LogP
3.48
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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