CAS RN: 1541948-94-0
2-Benzoxazolecarbonitrile, 5-bromo-
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.20260503 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1541948-94-0
- Purity/Analytical Methods: >99.0%
1541948-94-0 / 5-bromo-1,3-benzoxazole-2-carbonitrile
Basic Information
CAS
1541948-94-0
Multi CAS
No
Molecular Formula
C8H3BrN2O
Molecular Weight
223.030000
Exact Mass
221.942880
SMILES
C1=CC2=C(C=C1Br)N=C(O2)C#N
InChI
InChI=1S/C8H3BrN2O/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H
InChIKey
WTANBQWLQYOULE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
Molar refractivity
46.42
TPSA
49.82
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.9
Consensus LogP
2.51
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
-
2-Methylsulfanyl-5,6,7,8-tetrahydro-quinazoline-6-carboxylic acid
- CAS RN: 1542029-69-5
- Product Code: starshine_CAS1542029-69-5
- Purity/Analytical method: >99.0%
-
ZED-1227
- CAS RN: 1542132-88-6
- Product Code: starshine_CAS1542132-88-6
- Purity/Analytical method: >99.0%
-
LML-134
- CAS RN: 1542135-76-1
- Product Code: starshine_CAS1542135-76-1
- Purity/Analytical method: >99.0%
-
Potassium Trifluoro[3-(methoxymethoxy)phenyl]borate
- CAS RN: 1542163-53-0
- Product Code: SSC-063586
-
N-(1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl)acetamide(WXC05919)
- CAS RN: 1542259-91-5
- Product Code: SSC-063595
![CAS 1542163-53-0 Potassium Trifluoro[3-(methoxymethoxy)phenyl]borate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1542163-53-0.gif)
