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CAS 186086-71-5 3-PYRROLIDIN-1-YL-BENZOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 186086-71-5

3-PYRROLIDIN-1-YL-BENZOIC ACID METHYL ESTER

  • Product code: SSC-086230
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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: 5g
  • Available purity: ≥95%
  • 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 186086-71-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

186086-71-5 / methyl 3-pyrrolidin-1-ylbenzoate

Standard CAS: 186086-71-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186086-71-5
Multi CAS
No
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
SMILES
COC(=O)C1=CC(=CC=C1)N2CCCC2
InChI
InChI=1S/C12H15NO2/c1-15-12(14)10-5-4-6-11(9-10)13-7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3
InChIKey
JJJUYMBYOGDTKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.23
TPSA
29.54

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.4
Consensus LogP
2.1
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately 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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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