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: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 2
- 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.
100191-31-9 / 5-chloro-2,1,3-benzothiadiazol-6-amine
5-Amino-6-chloro-2,1,3-benzothiadiazole | 5-chloro-2,1,3-benzothiadiazol-6-amine | MFCD20703729
Basic Information
CAS
100191-31-9
Multi CAS
Yes
Molecular Formula
C6H4ClN3S
Molecular Weight
185.640000
Exact Mass
184.981446
SMILES
C1=C(C(=CC2=NSN=C21)Cl)N
InChI
InChI=1S/C6H4ClN3S/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,8H2
InChIKey
CCGIAUJBFGRFHE-UHFFFAOYSA-N
Synonyms
5-Amino-6-chloro-2,1,3-benzothiadiazole
5-chloro-2,1,3-benzothiadiazol-6-amine
MFCD20703729
2,1,3-Benzothiadiazol-5-amine, 6-chloro-
SCHEMBL14973432
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.84
TPSA
51.8
LogP / Solubility
WLOGP
1.93
MLOGP
1.69
XLogP3
1.7
Consensus LogP
1.77
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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