CAS RN: 22901-00-4
BENZOTHIAZOLE, 2-(2-BROMOPHENYL)-
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.20260322 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS22901-00-4
- Purity/Analytical Methods: >99.0%
22901-00-4 / 2-(2-bromophenyl)-1,3-benzothiazole
Basic Information
CAS
22901-00-4
Multi CAS
No
Molecular Formula
C13H8BrNS
Molecular Weight
290.180000
Exact Mass
288.956080
SMILES
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)Br
InChI
InChI=1S/C13H8BrNS/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H
InChIKey
QWRINZRJGGMRTJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
72.76
TPSA
12.89
LogP / Solubility
WLOGP
4.73
MLOGP
4.17
XLogP3
5
Consensus LogP
4.63
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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