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CAS 187032-53-7 (3S,4S)-(-)-1-BENZYL-3,4-DIHYDROXYPYRROLIDIN-2,5-DIONE molecular structure lightbox
CAS RN: 187032-53-7

(3S,4S)-(-)-1-BENZYL-3,4-DIHYDROXYPYRROLIDIN-2,5-DIONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260618 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS187032-53-7
  • Purity/Analytical Methods: >99.0%
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187032-53-7 / (3S,4S)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione

Standard CAS: 187032-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187032-53-7
Multi CAS
No
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
SMILES
C1=CC=C(C=C1)CN2C(=O)[C@H]([C@@H](C2=O)O)O
InChI
InChI=1S/C11H11NO4/c13-8-9(14)11(16)12(10(8)15)6-7-4-2-1-3-5-7/h1-5,8-9,13-14H,6H2/t8-,9-/m0/s1
InChIKey
IZBMPGFJNIDMRR-IUCAKERBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.01
TPSA
77.84

LogP / Solubility

WLOGP
-0.72
MLOGP
-0.63
XLogP3
-0.5
Consensus LogP
-0.62
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very 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)
-4.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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