![CAS 1349199-54-7 6-Tosyl-2-oxa-6-azaspiro[3.3]heptane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1349199-54-7.gif)
CAS RN: 1349199-54-7
6-Tosyl-2-oxa-6-azaspiro[3.3]heptane-1-carboxylic acid
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-042756
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: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1349199-54-7 / 6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane-3-carboxylic acid
Basic Information
CAS
1349199-54-7
Multi CAS
No
Molecular Formula
C13H15NO5S
Molecular Weight
297.330000
Exact Mass
297.067094
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)COC3C(=O)O
InChI
InChI=1S/C13H15NO5S/c1-9-2-4-10(5-3-9)20(17,18)14-6-13(7-14)8-19-11(13)12(15)16/h2-5,11H,6-8H2,1H3,(H,15,16)
InChIKey
WPOQGJLNKLKXKZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.75
TPSA
83.91
LogP / Solubility
WLOGP
0.47
MLOGP
0.42
XLogP3
0.6
Consensus LogP
0.5
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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