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CAS 149572-97-4 (R)-3-Amino-2-oxetanone p-toluenesulfonic acid salt molecular structure lightbox
CAS RN: 149572-97-4

(R)-3-Amino-2-oxetanone p-toluenesulfonic acid salt

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS149572-97-4
  • Purity/Analytical Methods: >99.0%
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149572-97-4 / (3R)-3-aminooxetan-2-one;4-methylbenzenesulfonic acid

Standard CAS: 149572-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149572-97-4
Multi CAS
No
Molecular Formula
C10H13NO5S
Molecular Weight
259.280000
Exact Mass
259.051444
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1[C@H](C(=O)O1)N
InChI
InChI=1S/C7H8O3S.C3H5NO2/c1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-6-3(2)5/h2-5H,1H3,(H,8,9,10);2H,1,4H2/t;2-/m.1/s1
InChIKey
AHPNSUJOZQROEQ-ARGLLVQISA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
59.93
TPSA
106.69

LogP / Solubility

WLOGP
0.11
MLOGP
0.11
XLogP3
0.11
Consensus LogP
0.11
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
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)
-4.22

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
2

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