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CAS 39629-86-2 5-OXO-1-PHENYL-PYRROLIDINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 39629-86-2

5-OXO-1-PHENYL-PYRROLIDINE-3-CARBOXYLIC ACID

  • Product code: SSC-147335
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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: ＞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 39629-86-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

39629-86-2 / (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid

Standard CAS: 39629-86-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39629-86-2
Multi CAS
Yes
Molecular Formula
C11H11NO3
Molecular Weight
205.210000
Exact Mass
205.073893
InChI
InChI=1S/C11H11NO3/c13-10-6-8(11(14)15)7-12(10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
InChIKey
GHTSPNBSVDWGED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.54
TPSA
57.61

LogP / Solubility

WLOGP
1.12
MLOGP
0.99
XLogP3
0.5
Consensus LogP
0.87
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
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)
-3.17

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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