CAS RN: 23616-15-1
METHYL 1,2,3-BENZOTHIADIAZOLE-5-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-114957
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, 5g
- Available purity: ≥95%
- 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.
23616-15-1 / methyl 1,2,3-benzothiadiazole-5-carboxylate
Basic Information
CAS
23616-15-1
Multi CAS
No
Molecular Formula
C8H6N2O2S
Molecular Weight
194.210000
Exact Mass
194.014999
SMILES
COC(=O)C1=CC2=C(C=C1)SN=N2
InChI
InChI=1S/C8H6N2O2S/c1-12-8(11)5-2-3-7-6(4-5)9-10-13-7/h2-4H,1H3
InChIKey
JCRFJMHWEAYQAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
48.75
TPSA
52.08
LogP / Solubility
WLOGP
1.48
MLOGP
1.3
XLogP3
1.7
Consensus LogP
1.49
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
