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CAS 150543-35-4 benzyl 3-methylidenepyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 150543-35-4

benzyl 3-methylidenepyrrolidine-1-carboxylate

  • Product code: SSC-060479
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 150543-35-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

150543-35-4 / benzyl 3-methylidenepyrrolidine-1-carboxylate

Standard CAS: 150543-35-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150543-35-4
Multi CAS
No
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
SMILES
C=C1CCN(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H15NO2/c1-11-7-8-14(9-11)13(15)16-10-12-5-3-2-4-6-12/h2-6H,1,7-10H2
InChIKey
PZRAJGHBVXPIPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
61.96
TPSA
29.54

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
1.9
Consensus LogP
2.26
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

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
1.5

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