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CAS 86954-05-4 2-HydroxyMethyl-pyrrolidine-1-carboxylic acid benzyl ester molecular structure lightbox
CAS RN: 86954-05-4

2-HydroxyMethyl-pyrrolidine-1-carboxylic acid benzyl ester

  • Product code: SSC-196308
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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 86954-05-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

86954-05-4 / benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate

Standard CAS: 86954-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
86954-05-4
Multi CAS
No
Molecular Formula
C13H17NO3
Molecular Weight
235.280000
Exact Mass
235.120843
InChI
InChI=1S/C13H17NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2
InChIKey
BJTNHGVCFWDNDP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.44
TPSA
49.77

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
1.5
Consensus LogP
1.62
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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