CAS RN: 135158-54-2
ACIBENZOLAR-S-METHYL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS135158-54-2
- Purity/Analytical Methods: >99.0%
135158-54-2 / S-methyl 1,2,3-benzothiadiazole-7-carbothioate
Basic Information
CAS
135158-54-2
Multi CAS
No
Molecular Formula
C8H6N2OS2
Molecular Weight
210.300000
Exact Mass
209.992155
SMILES
CSC(=O)C1=C2C(=CC=C1)N=NS2
InChI
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
InChIKey
UELITFHSCLAHKR-UHFFFAOYSA-N
Physical Properties
Melting Point
132.9 °C
Boiling Point
Approx 267 °C
Density
1.54X10+3 g/cu cm @ 22 °C
Physical Description
White to beige odorless solid; [Merck Index] Light to dark brown granules with a sulfurous odor
Appearance
White to beige fine powder
State
Solid
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
55.26
TPSA
42.85
LogP / Solubility
WLOGP
2.19
MLOGP
1.93
XLogP3
2.3
Consensus LogP
2.14
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Health Hazard
Signal
Warning
Danger
GHS Hazard Statements
H315: Causes skin irritation [Warning Skin corrosion/irritation]
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
P203, P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
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