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CAS 923590-83-4 4-Vinyl-1,3-Dihydro-Isoindole-2-Carboxylic Acid 5-Methoxycarbonyl-Pyrrolidin-3-Yl Ester molecular structure lightbox
CAS RN: 923590-83-4

4-Vinyl-1,3-Dihydro-Isoindole-2-Carboxylic Acid 5-Methoxycarbonyl-Pyrrolidin-3-Yl Ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251112 250mg Out of stock 15 business days Inquiry
  • Product code: LINV929471
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923590-83-4 / [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate;hydrochloride

Standard CAS: 923590-83-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
923590-83-4
Multi CAS
Yes
Molecular Formula
C17H21CLN2O4
Molecular Weight
352.800000
Exact Mass
352.118985
InChI
InChI=1S/C17H20N2O4.ClH/c1-3-11-5-4-6-12-9-19(10-14(11)12)17(21)23-13-7-15(18-8-13)16(20)22-2;/h3-6,13,15,18H,1,7-10H2,2H3;1H/t13-,15+;/m1./s1
InChIKey
WQDLDNXJJKMMGF-PBCQUBLHSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
91.72
TPSA
67.87

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
2.11
Consensus LogP
2.03
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

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

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