CAS RN: 1261737-67-0
2-Chloro-5-hydroxybenzothiazole
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1261737-67-0
- Purity/Analytical Methods: >99.0%
1261737-67-0 / 2-chloro-1,3-benzothiazol-5-ol
Basic Information
CAS
1261737-67-0
Multi CAS
No
Molecular Formula
C7H4ClNOS
Molecular Weight
185.630000
Exact Mass
184.970213
SMILES
C1=CC2=C(C=C1O)N=C(S2)Cl
InChI
InChI=1S/C7H4ClNOS/c8-7-9-5-3-4(10)1-2-6(5)11-7/h1-3,10H
InChIKey
FRDSHQZDOILCIX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.29
TPSA
33.12
LogP / Solubility
WLOGP
2.66
MLOGP
2.33
XLogP3
3.2
Consensus LogP
2.73
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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