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CAS 81213-52-7 (1-Oxyl-2,2,5,5-tetramethyl–pyrroline-3-methyl) Methanethiosulfonate molecular structure lightbox
CAS RN: 81213-52-7

(1-Oxyl-2,2,5,5-tetramethyl–pyrroline-3-methyl) Methanethiosulfonate

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250316 1mg In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20250326 25mg Out of stock 5-7 business days Inquiry
Batchno.20250701 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS81213-52-7
  • Purity/Analytical Methods: >99.0%
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81213-52-7 / (1-Oxyl-2,2,5,5-tetramethyl–pyrroline-3-methyl) Methanethiosulfonate

Standard CAS: 81213-52-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81213-52-7
Multi CAS
Yes
Molecular Formula
C10H18NO3S2
Molecular Weight
264.400000
Exact Mass
264.072811
InChI
InChI=1S/C10H18NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6H,7H2,1-5H3
InChIKey
BLSCGBLQCTWVPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
66.07
TPSA
57.28

LogP / Solubility

WLOGP
1.82
MLOGP
1.61
XLogP3
0.3
Consensus LogP
1.24
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

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

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