CAS RN: 88511-32-4
5-Isothiazolecarboxaldehyde, 3-methyl- (7CI, 9CI)
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS88511-32-4
- Purity/Analytical Methods: >99.0%
88511-32-4 / 3-methyl-1,2-thiazole-5-carbaldehyde
Basic Information
CAS
88511-32-4
Multi CAS
No
Molecular Formula
C5H5NOS
Molecular Weight
127.170000
Exact Mass
127.009185
InChI
InChI=1S/C5H5NOS/c1-4-2-5(3-7)8-6-4/h2-3H,1H3
InChIKey
JDFGXGKKMJLLLD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
32.24
TPSA
29.96
LogP / Solubility
WLOGP
1.26
MLOGP
1.1
XLogP3
1.2
Consensus LogP
1.19
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-2.6
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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- CAS RN: 88515-58-6
- Product Code: starshine_CAS88515-58-6
- Purity/Analytical method: >99.0%
