CAS RN: 189011-04-9
4-(1-METHYL-1H-INDOL-3-YL)-THIAZOL-2-YLAMINE
- Product code: SSC-088097
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
189011-04-9 / 4-(1-methylindol-3-yl)-1,3-thiazol-2-amine
Basic Information
CAS
189011-04-9
Multi CAS
No
Molecular Formula
C12H11N3S
Molecular Weight
229.300000
Exact Mass
229.067369
SMILES
CN1C=C(C2=CC=CC=C21)C3=CSC(=N3)N
InChI
InChI=1S/C12H11N3S/c1-15-6-9(10-7-16-12(13)14-10)8-4-2-3-5-11(8)15/h2-7H,1H3,(H2,13,14)
InChIKey
QCOLYHPQNUTSDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
14
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.44
TPSA
43.84
LogP / Solubility
WLOGP
2.88
MLOGP
2.54
XLogP3
2.3
Consensus LogP
2.57
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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