CAS RN: 40064-68-4
3-Isothiazolemethanamine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260527 | 50mg | Out of stock | Inquiry |
- Product code: starshine_CAS40064-68-4
- Purity/Analytical Methods: >99.0%
40064-68-4 / 1,2-thiazol-3-ylmethanamine
Basic Information
CAS
40064-68-4
Multi CAS
No
Molecular Formula
C4H6N2S
Molecular Weight
114.170000
Exact Mass
114.025169
InChI
InChI=1S/C4H6N2S/c5-3-4-1-2-7-6-4/h1-2H,3,5H2
InChIKey
FJGCCKCEAWBXCV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
30.01
TPSA
38.91
LogP / Solubility
WLOGP
0.6
MLOGP
0.52
XLogP3
-0.1
Consensus LogP
0.34
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.02
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)
-2.99
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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