[email protected]
CAS 1799615-79-4 (S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one(WX191385) molecular structure lightbox
CAS RN: 1799615-79-4

(S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one(WX191385)

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260523 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1799615-79-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1799615-79-4 / (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one

Standard CAS: 1799615-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799615-79-4
Multi CAS
No
Molecular Formula
C7H9NO2
Molecular Weight
139.150000
Exact Mass
139.063329
SMILES
CN1CC[C@@](C1=O)(C#C)O
InChI
InChI=1S/C7H9NO2/c1-3-7(10)4-5-8(2)6(7)9/h1,10H,4-5H2,2H3/t7-/m1/s1
InChIKey
RKJOSOCBDGSTIJ-SSDOTTSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.04
TPSA
40.54

LogP / Solubility

WLOGP
-0.79
MLOGP
-0.7
XLogP3
-0.7
Consensus LogP
-0.73
Log S (ESOL)
-0.21
Class (ESOL)
Very soluble
Log S (Ali)
-0.13
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.09
Class (SILICOS-IT)
Highly 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)
-4.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us