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CAS 22230-37-1 4-(1,1-DIOXO-1-LAMBDA-6,2-THIAZINAN-2-YL)BENZOIC ACID molecular structure lightbox
CAS RN: 22230-37-1

4-(1,1-DIOXO-1-LAMBDA-6,2-THIAZINAN-2-YL)BENZOIC ACID

  • Product code: SSC-106947
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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 22230-37-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

22230-37-1 / 4-(1,1-dioxothiazinan-2-yl)benzoic acid

Standard CAS: 22230-37-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22230-37-1
Multi CAS
No
Molecular Formula
C11H13NO4S
Molecular Weight
255.290000
Exact Mass
255.056529
SMILES
C1CCS(=O)(=O)N(C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-17(12,15)16/h3-6H,1-2,7-8H2,(H,13,14)
InChIKey
OVJPSCBTLLBKAU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.77
TPSA
74.68

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
1.1
Consensus LogP
1.19
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

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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