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CAS 104773-40-2 (2S,4S)-4-(Acetylthio)-2-(hydroxymethyl)-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester molecular structure lightbox
CAS RN: 104773-40-2

(2S,4S)-4-(Acetylthio)-2-(hydroxymethyl)-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260216 200mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-006519
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104773-40-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Beijing Inquiry
0.1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g -- 5 In Stock Hong Kong Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
1g -- 5 In Stock Beijing Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry

104773-40-2 / (4-nitrophenyl)methyl 4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate

4-Nitrobenzyl (2S,4S)-4-(Acetylthio)-2-(hydroxymethyl)pyrrolidine-1-carboxylate | (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate | MFCD31747019

Standard CAS: 104773-40-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104773-40-2
Multi CAS
Yes
Molecular Formula
C15H18N2O6S
Molecular Weight
354.400000
Exact Mass
354.088557
SMILES
CC(=O)SC1CC(N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CO
InChI
InChI=1S/C15H18N2O6S/c1-10(19)24-14-6-13(8-18)16(7-14)15(20)23-9-11-2-4-12(5-3-11)17(21)22/h2-5,13-14,18H,6-9H2,1H3
InChIKey
ISMJAKHUEXVPIA-UHFFFAOYSA-N
Synonyms
4-Nitrobenzyl (2S,4S)-4-(Acetylthio)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate MFCD31747019 ISMJAKHUEXVPIA-KBPBESRZSA-N SCHEMBL9368309

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
87.54
TPSA
109.98

LogP / Solubility

WLOGP
1.95
MLOGP
1.73
XLogP3
1.5
Consensus LogP
1.73
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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