CAS RN: 2516-40-7
2-Bromobenzothiazole
Product Availability
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5 package records5 with current stock1 grade group
- Product code: ICTB3740
- Purity/Analytical Methods: >95.0%(GC)
2516-40-7 / 2-bromo-1,3-benzothiazole
Basic Information
CAS
2516-40-7
Multi CAS
No
Molecular Formula
C7H4BrNS
Molecular Weight
214.080000
Exact Mass
212.924780
SMILES
C1=CC=C2C(=C1)N=C(S2)Br
InChI
InChI=1S/C7H4BrNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
InChIKey
DRLMMVPCYXFPEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
47.32
TPSA
12.89
LogP / Solubility
WLOGP
3.06
MLOGP
2.69
XLogP3
3.3
Consensus LogP
3.02
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
