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CAS 178312-02-2 4-(azetidin-3-yl)thioMorpholine 1,1-dioxide molecular structure lightbox
CAS RN: 178312-02-2

4-(azetidin-3-yl)thioMorpholine 1,1-dioxide

  • Product code: SSC-078799
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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 178312-02-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

178312-02-2 / 4-(azetidin-3-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride

Standard CAS: 178312-02-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178312-02-2
Multi CAS
No
Molecular Formula
C7H16Cl2N2O2S
Molecular Weight
263.180000
Exact Mass
262.030954
SMILES
C1CS(=O)(=O)CCN1C2CNC2.Cl.Cl
InChI
InChI=1S/C7H14N2O2S.2ClH/c10-12(11)3-1-9(2-4-12)7-5-8-6-7;;/h7-8H,1-6H2;2*1H
InChIKey
AXHOLMAQHXNIGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.38
TPSA
49.41

LogP / Solubility

WLOGP
-0.47
MLOGP
-0.4
XLogP3
-0.47
Consensus LogP
-0.45
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.1
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.66

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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