CAS RN: 1349199-60-5
3-ethynyl-1-tosylazetidin-3-ol
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS1349199-60-5
- Purity/Analytical Methods: >99.0%
1349199-60-5 / 3-ethynyl-1-(4-methylphenyl)sulfonylazetidin-3-ol
Basic Information
CAS
1349199-60-5
Multi CAS
No
Molecular Formula
C12H13NO3S
Molecular Weight
251.300000
Exact Mass
251.061614
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC(C2)(C#C)O
InChI
InChI=1S/C12H13NO3S/c1-3-12(14)8-13(9-12)17(15,16)11-6-4-10(2)5-7-11/h1,4-7,14H,8-9H2,2H3
InChIKey
HZMIQKHGXQUABN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.72
TPSA
57.61
LogP / Solubility
WLOGP
0.36
MLOGP
0.33
XLogP3
0.5
Consensus LogP
0.4
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 1349199-61-6 6-Boc-1-oxa-6-azaspiro[3.3]heptan-3-one molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
-
tert-Butyl 3-hydroxy-1-oxa-6-azaspiro[3.3]heptane-6-carboxylate
- CAS RN: 1349199-63-8
- Product Code: SSC-042758
-
tert-Butyl 3-amino-1-oxa-6-azaspiro[3.3]heptane-6-carboxylate
- CAS RN: 1349199-65-0
- Product Code: starshine_CAS1349199-65-0
- Purity/Analytical method: >99.0%
-
1-Benzyl-6-tosyl-1,6-diazaspiro[3.3]heptan-3-ol
- CAS RN: 1349199-70-7
- Product Code: starshine_CAS1349199-70-7
- Purity/Analytical method: >99.0%
-
1-Benzyl-6-tosyl-1,6-diazaspiro[3.3]heptan-3-one
- CAS RN: 1349199-71-8
- Product Code: starshine_CAS1349199-71-8
- Purity/Analytical method: >99.0%
-
1-Benzyl-6-tosyl-1,6-diazaspiro[3.3]heptan-3-amine
- CAS RN: 1349199-73-0
- Product Code: SSC-042759
![CAS 1349199-61-6 6-Boc-1-oxa-6-azaspiro[3.3]heptan-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1349199-61-6.gif)
![CAS 1349199-63-8 tert-Butyl 3-hydroxy-1-oxa-6-azaspiro[3.3]heptane-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1349199-63-8.gif)
![CAS 1349199-65-0 tert-Butyl 3-amino-1-oxa-6-azaspiro[3.3]heptane-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1349199-65-0.gif)
![CAS 1349199-70-7 1-Benzyl-6-tosyl-1,6-diazaspiro[3.3]heptan-3-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1349199-70-7.gif)
![CAS 1349199-71-8 1-Benzyl-6-tosyl-1,6-diazaspiro[3.3]heptan-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB72699210(1).gif)
![CAS 1349199-73-0 1-Benzyl-6-tosyl-1,6-diazaspiro[3.3]heptan-3-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1349199-73-0.gif)