CAS RN: 933720-87-7
2-bromo-4-methylthiazole-5-carbaldehyde
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS933720-87-7
- Purity/Analytical Methods: >99.0%
933720-87-7 / 2-bromo-4-methyl-1,3-thiazole-5-carbaldehyde
Basic Information
CAS
933720-87-7
Multi CAS
No
Molecular Formula
BC5H4ORnS
Molecular Weight
206.060000
Exact Mass
204.919700
InChI
InChI=1S/C5H4BrNOS/c1-3-4(2-8)9-5(6)7-3/h2H,1H3
InChIKey
YHYIYXCLOXLCBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
39.94
TPSA
29.96
LogP / Solubility
WLOGP
2.03
MLOGP
1.78
XLogP3
2.2
Consensus LogP
2
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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