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CAS 89179-69-1 4-Isothiazolecarboxylic acid, 3-methyl-, hydrazide molecular structure lightbox
CAS RN: 89179-69-1

4-Isothiazolecarboxylic acid, 3-methyl-, hydrazide

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  • Product code: starshine_CAS89179-69-1
  • Purity/Analytical Methods: >99.0%
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89179-69-1 / 3-methyl-1,2-thiazole-4-carbohydrazide

Standard CAS: 89179-69-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89179-69-1
Multi CAS
No
Molecular Formula
C5H7N3OS
Molecular Weight
157.200000
Exact Mass
157.030983
InChI
InChI=1S/C5H7N3OS/c1-3-4(2-10-8-3)5(9)7-6/h2H,6H2,1H3,(H,7,9)
InChIKey
FIUPCYABIJDLPW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
38.5
TPSA
68.01

LogP / Solubility

WLOGP
0.06
MLOGP
0.04
XLogP3
-0.1
Consensus LogP
0.0000
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-0.89
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very 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)
-3.64

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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