CAS RN: 2442597-65-9
4-Thiazolamine, 2-(3-methoxy-4-nitrophenyl)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250811 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2442597-65-9
- Purity/Analytical Methods: >99.0%
2442597-65-9 / 2-(3-methoxy-4-nitrophenyl)-1,3-thiazol-4-amine
Basic Information
CAS
2442597-65-9
Multi CAS
No
Molecular Formula
C10H9N3O3S
Molecular Weight
251.260000
Exact Mass
251.036462
SMILES
COC1=C(C=CC(=C1)C2=NC(=CS2)N)[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O3S/c1-16-8-4-6(2-3-7(8)13(14)15)10-12-9(11)5-17-10/h2-5H,11H2,1H3
InChIKey
BZYRMMYVFXVEDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
65.17
TPSA
91.28
LogP / Solubility
WLOGP
2.31
MLOGP
2.04
XLogP3
2.1
Consensus LogP
2.15
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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