CAS RN: 851755-45-8
4-Difluoromethoxy-2-methyl-thiazole-5-carboxylic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS851755-45-8
- Purity/Analytical Methods: >99.0%
851755-45-8 / 4-(difluoromethoxy)-2-methyl-1,3-thiazole-5-carboxylic acid
Basic Information
CAS
851755-45-8
Multi CAS
No
Molecular Formula
C6F2H5NO3S
Molecular Weight
209.170000
Exact Mass
208.995821
InChI
InChI=1S/C6H5F2NO3S/c1-2-9-4(12-6(7)8)3(13-2)5(10)11/h6H,1H3,(H,10,11)
InChIKey
AHLHUMOBYBIMTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
40.44
TPSA
59.42
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
2.5
Consensus LogP
1.93
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.75
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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