CAS RN: 90564-99-1
Urea, (6-methyl-2-benzothiazolyl)- (6CI,7CI,9CI)
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.20250602 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS90564-99-1
- Purity/Analytical Methods: >99.0%
90564-99-1 / (6-methyl-1,3-benzothiazol-2-yl)urea
Basic Information
CAS
90564-99-1
Multi CAS
No
Molecular Formula
C9H9N3OS
Molecular Weight
207.250000
Exact Mass
207.046633
InChI
InChI=1S/C9H9N3OS/c1-5-2-3-6-7(4-5)14-9(11-6)12-8(10)13/h2-4H,1H3,(H3,10,11,12,13)
InChIKey
JZWHLFVLEOIGOW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.56
TPSA
68.01
LogP / Solubility
WLOGP
2.1
MLOGP
1.84
XLogP3
1.7
Consensus LogP
1.88
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-2.5
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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