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CAS RN: 303994-99-2
2-AMINO-4-(TERT-BUTYL)-1,3-THIAZOLE-5-CARBONITRILE
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS303994-99-2
- Purity/Analytical Methods: >99.0%
303994-99-2 / 2-amino-4-tert-butyl-1,3-thiazole-5-carbonitrile
Basic Information
CAS
303994-99-2
Multi CAS
No
Molecular Formula
C8H11N3S
Molecular Weight
181.260000
Exact Mass
181.067369
InChI
InChI=1S/C8H11N3S/c1-8(2,3)6-5(4-9)12-7(10)11-6/h1-3H3,(H2,10,11)
InChIKey
SDNYSLVRFRAKGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.94
TPSA
62.7
LogP / Solubility
WLOGP
1.89
MLOGP
1.66
XLogP3
2.4
Consensus LogP
1.98
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-2.48
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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