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CAS 131842-77-8 3-Isopropyl-d7-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide molecular structure lightbox
CAS RN: 131842-77-8

3-Isopropyl-d7-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250921 50mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS131842-77-8
  • Purity/Analytical Methods: >99.0%
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131842-77-8 / 3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2,2-dioxo-1H-2lambda6,1,3-benzothiadiazin-4-one

Standard CAS: 131842-77-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131842-77-8
Multi CAS
No
Molecular Formula
C10H12N2O3S
Molecular Weight
247.320000
Exact Mass
247.100801
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])N1C(=O)C2=CC=CC=C2NS1(=O)=O
InChI
InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3/i1D3,2D3,7D
InChIKey
ZOMSMJKLGFBRBS-QXMYYZBZSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.29
TPSA
66.48

LogP / Solubility

WLOGP
1.21
MLOGP
1.07
XLogP3
2.8
Consensus LogP
1.69
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501

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