CAS RN: 134892-46-9
5-BROMO-6-ISOTHIOCYANATE QUINOXALINE
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.20250627 | 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS134892-46-9
- Purity/Analytical Methods: >99.0%
134892-46-9 / 5-bromo-6-isothiocyanatoquinoxaline
Basic Information
CAS
134892-46-9
Multi CAS
No
Molecular Formula
C9H4BrN3S
Molecular Weight
266.120000
Exact Mass
264.930930
SMILES
C1=CC2=NC=CN=C2C(=C1N=C=S)Br
InChI
InChI=1S/C9H4BrN3S/c10-8-6(13-5-14)1-2-7-9(8)12-4-3-11-7/h1-4H
InChIKey
CRNMXQMOFAYYEX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
61.92
TPSA
38.14
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
3.3
Consensus LogP
3.06
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
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)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (97.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501
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