CAS RN: 133468-58-3
4-BROMOBENZENEBORONIC ACID N-METHYLDIETHANOLAMINE ESTER
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS133468-58-3
- Purity/Analytical Methods: >99.0%
133468-58-3 / 2-(4-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane
Basic Information
CAS
133468-58-3
Multi CAS
No
Molecular Formula
C11H15BBrNO2
Molecular Weight
283.960000
Exact Mass
283.037920
SMILES
B1(OCCN(CCO1)C)C2=CC=C(C=C2)Br
InChI
InChI=1S/C11H15BBrNO2/c1-14-6-8-15-12(16-9-7-14)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3
InChIKey
OSYBCIKXYVRFGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
68.93
TPSA
21.7
LogP / Solubility
WLOGP
1.12
MLOGP
1
XLogP3
1.12
Consensus LogP
1.08
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.65
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
1.5
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]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
![CAS 133481-20-6 sodium 3-[(4-methylphenyl)amino]propanoate molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
-
Benzenemethanamine,2,4-dichloro-a-methyl-,(S)-
- CAS RN: 133492-69-0
- Product Code: SSC-040295
-
-
Glycine, N-[(1,1-dimethylethoxy)carbonyl]glycyl-N-methyl-
- CAS RN: 133498-97-2
- Product Code: SSC-040299
-
-
Exendin-3 (9-39) amide
- CAS RN: 133514-43-9
- Product Code: starshine_CAS133514-43-9
- Purity/Analytical method: >99.0%
![CAS 133481-20-6 sodium 3-[(4-methylphenyl)amino]propanoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/133481-20-6.gif)
![CAS 133498-97-2 Glycine, N-[(1,1-dimethylethoxy)carbonyl]glycyl-N-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/133498-97-2.gif)
