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CAS 101063-96-1 6-Methyl-2H-1,2,4-benzothiadiazine-3-propanoic acid 1,1-dioxide molecular structure lightbox
CAS RN: 101063-96-1

6-Methyl-2H-1,2,4-benzothiadiazine-3-propanoic acid 1,1-dioxide

  • Product code: SSC-001912
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 101063-96-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

101063-96-1 / 3-(6-methyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)propanoic acid

3-(6-Methyl-1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)propanoic acid | 3-(6-Methyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)propanoic acid | 3-(6-methyl-1,1-dioxo-4H-1

Standard CAS: 101063-96-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101063-96-1
Multi CAS
No
Molecular Formula
C11H12N2O4S
Molecular Weight
268.290000
Exact Mass
268.051778
SMILES
CC1=CC2=C(C=C1)S(=O)(=O)N=C(N2)CCC(=O)O
InChI
InChI=1S/C11H12N2O4S/c1-7-2-3-9-8(6-7)12-10(4-5-11(14)15)13-18(9,16)17/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKey
HPBPHEGIANTPHE-UHFFFAOYSA-N
Synonyms
3-(6-Methyl-1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)propanoic acid 3-(6-Methyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)propanoic acid 3-(6-methyl-1,1-dioxo-4H-1 3-(6-Methyl-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-3-yl)propanoic acid DTXSID30876356

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.29
TPSA
95.83

LogP / Solubility

WLOGP
1.37
MLOGP
1.22
XLogP3
0.2
Consensus LogP
0.93
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

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

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