![CAS 1224465-03-5 methyl 2-bromobenzo[d]thiazole-7-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1224465-03-5.gif)
CAS RN: 1224465-03-5
methyl 2-bromobenzo[d]thiazole-7-carboxylate
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.20260423 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1224465-03-5
- Purity/Analytical Methods: >99.0%
1224465-03-5 / methyl 2-bromo-1,3-benzothiazole-7-carboxylate
Basic Information
CAS
1224465-03-5
Multi CAS
No
Molecular Formula
C9H6BrNO2S
Molecular Weight
272.120000
Exact Mass
270.930260
SMILES
COC(=O)C1=C2C(=CC=C1)N=C(S2)Br
InChI
InChI=1S/C9H6BrNO2S/c1-13-8(12)5-3-2-4-6-7(5)14-9(10)11-6/h2-4H,1H3
InChIKey
YOUDZCBOWXHOQS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
58.66
TPSA
39.19
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
3.3
Consensus LogP
2.89
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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
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