CAS RN: 3507-28-6
2-Chloro-5-methoxybenzothiazole
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: LINC894350
3507-28-6 / 2-chloro-5-methoxy-1,3-benzothiazole
Basic Information
CAS
3507-28-6
Multi CAS
No
Molecular Formula
C8H6CLNOS
Molecular Weight
199.660000
Exact Mass
198.985863
InChI
InChI=1S/C8H6ClNOS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3
InChIKey
UUERHMFUYYXLRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
51.18
TPSA
22.12
LogP / Solubility
WLOGP
2.96
MLOGP
2.6
XLogP3
3.3
Consensus LogP
2.95
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
