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CAS 1958100-97-4 2,6-Diaza-spiro[3.4]octan-7-one Toluene-4-sulfonic acid salt molecular structure lightbox
CAS RN: 1958100-97-4

2,6-Diaza-spiro[3.4]octan-7-one Toluene-4-sulfonic acid salt

Product Availability

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250514 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250217 100mg In stock Shanghai Inquiry
Batchno.20251120 1g In stock Shanghai Inquiry
Batchno.20250617 250mg In stock Shanghai Inquiry
Batchno.20250714 5g In stock Shanghai Inquiry
  • Product code: SSC-092593
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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: ＞97%
  • 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 1958100-97-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1958100-97-4 / 2,6-diazaspiro[3.4]octan-7-one;4-methylbenzenesulfonic acid

Standard CAS: 1958100-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1958100-97-4
Multi CAS
No
Molecular Formula
C13H18N2O4S
Molecular Weight
298.360000
Exact Mass
298.098728
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1C(=O)NCC12CNC2
InChI
InChI=1S/C7H8O3S.C6H10N2O/c1-6-2-4-7(5-3-6)11(8,9)10;9-5-1-6(4-8-5)2-7-3-6/h2-5H,1H3,(H,8,9,10);7H,1-4H2,(H,8,9)
InChIKey
UPALRTYMDUQVSC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
73.92
TPSA
95.5

LogP / Solubility

WLOGP
0.34
MLOGP
0.31
XLogP3
0.34
Consensus LogP
0.33
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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