![CAS 1133057-97-2 [9-(1-naphthalenyl)-9H-carbazol-3-yl]-Boronic acid(1NCBA) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1133057-97-2.gif)
CAS RN: 1133057-97-2
[9-(1-naphthalenyl)-9H-carbazol-3-yl]-Boronic acid(1NCBA)
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.20260602 | 200mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1133057-97-2
- Purity/Analytical Methods: >99.0%
1133057-97-2 / (9-naphthalen-1-ylcarbazol-3-yl)boronic acid
(9-(Naphthalen-1-yl)-9H-carbazol-3-yl)boronicacid | B-[9-(1-Naphthalenyl)-9H-carbazole-3-yl]-boronic acid | (9-naphthalen-1-ylcarbazol-3-yl)boronic acid
Basic Information
CAS
1133057-97-2
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=CC=CC5=CC=CC=C54)(O)O
InChI
InChI=1S/C22H16BNO2/c25-23(26)16-12-13-22-19(14-16)18-9-3-4-10-21(18)24(22)20-11-5-7-15-6-1-2-8-17(15)20/h1-14,25-26H
InChIKey
CMGJBMURTIQSQE-UHFFFAOYSA-N
Synonyms
(9-(Naphthalen-1-yl)-9H-carbazol-3-yl)boronicacid
B-[9-(1-Naphthalenyl)-9H-carbazole-3-yl]-boronic acid
(9-naphthalen-1-ylcarbazol-3-yl)boronic acid
SCHEMBL3664181
SCHEMBL29552193
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
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