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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
152149-00-3 / 2-(2-chloro-1,3-benzothiazol-6-yl)acetic acid
Basic Information
CAS
152149-00-3
Multi CAS
No
Molecular Formula
C9H6ClNO2S
Molecular Weight
227.670000
Exact Mass
226.980777
SMILES
C1=CC2=C(C=C1CC(=O)O)SC(=N2)Cl
InChI
InChI=1S/C9H6ClNO2S/c10-9-11-6-2-1-5(4-8(12)13)3-7(6)14-9/h1-3H,4H2,(H,12,13)
InChIKey
HBDVBZKFZBCJEW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.97
TPSA
50.19
LogP / Solubility
WLOGP
2.58
MLOGP
2.27
XLogP3
2.8
Consensus LogP
2.55
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.28
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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