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 | Hong Kong | Inquiry |
1849-70-3 / 4,7-dichloro-1,3-benzothiazol-2-amine
Basic Information
CAS
1849-70-3
Multi CAS
No
Molecular Formula
C7H4Cl2N2S
Molecular Weight
219.090000
Exact Mass
217.947225
SMILES
C1=CC(=C2C(=C1Cl)N=C(S2)N)Cl
InChI
InChI=1S/C7H4Cl2N2S/c8-3-1-2-4(9)6-5(3)11-7(10)12-6/h1-2H,(H2,10,11)
InChIKey
SVUNGWGACJPVHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.05
TPSA
38.91
LogP / Solubility
WLOGP
3.19
MLOGP
2.81
XLogP3
3.3
Consensus LogP
3.1
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
