Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.25g, 0.1g
- Available purity: ≥98%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Beijing | Inquiry |
| 1g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 0.25g | -- | 2 In Stock | Beijing | Inquiry |
| 0.25g | ≥98% | 2 In Stock | Shanghai | Inquiry |
| 0.1g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 0.1g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
16112-21-3 / 2-(4-methylphenyl)-1,3-benzothiazole
Basic Information
CAS
16112-21-3
Multi CAS
No
Molecular Formula
C14H11NS
Molecular Weight
225.310000
Exact Mass
225.061221
SMILES
CC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C14H11NS/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3
InChIKey
JVPGYYNQTPWXGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
69.79
TPSA
12.89
LogP / Solubility
WLOGP
4.27
MLOGP
3.76
XLogP3
4.6
Consensus LogP
4.21
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.06
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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- CAS RN: 16112-60-0
- Product Code: starshine_CAS16112-60-0
- Purity/Analytical method: >99.0%
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