CAS RN: 921927-88-0
methyl 2-formylthiazole-4-carboxylate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS921927-88-0
- Purity/Analytical Methods: >99.0%
921927-88-0 / methyl 2-formyl-1,3-thiazole-4-carboxylate
Basic Information
CAS
921927-88-0
Multi CAS
No
Molecular Formula
C6H5NO3S
Molecular Weight
171.180000
Exact Mass
170.999014
InChI
InChI=1S/C6H5NO3S/c1-10-6(9)4-3-11-5(2-8)7-4/h2-3H,1H3
InChIKey
MYVFZBRIMAKBEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
38.84
TPSA
56.26
LogP / Solubility
WLOGP
0.74
MLOGP
0.65
XLogP3
0.9
Consensus LogP
0.76
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
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)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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