CAS RN: 16407-55-9
N-ALLYLBENZOTHIAZOLIUM BROMIDE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS16407-55-9
- Purity/Analytical Methods: >99.0%
16407-55-9 / 3-prop-2-enyl-1,3-benzothiazol-3-ium bromide
Basic Information
CAS
16407-55-9
Multi CAS
No
Molecular Formula
C10H10BrNS
Molecular Weight
256.160000
Exact Mass
254.971730
SMILES
C=CC[N+]1=CSC2=CC=CC=C21.[Br-]
InChI
InChI=1S/C10H10NS.BrH/c1-2-7-11-8-12-10-6-4-3-5-9(10)11;/h2-6,8H,1,7H2;1H/q+1;/p-1
InChIKey
MEYXQRPXVJWXBZ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
52.22
TPSA
3.88
LogP / Solubility
WLOGP
-0.62
MLOGP
-0.54
XLogP3
-0.62
Consensus LogP
-0.59
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.72
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
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