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CAS 62212-16-2 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-phenylpropanoic acid molecular structure lightbox
CAS RN: 62212-16-2

2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-phenylpropanoic acid

  • Product code: SSC-171303
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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: ≥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 62212-16-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

62212-16-2 / 2-(2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid

Standard CAS: 62212-16-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
62212-16-2
Multi CAS
No
Molecular Formula
C13H11NO4
Molecular Weight
245.230000
Exact Mass
245.068808
InChI
InChI=1S/C13H11NO4/c15-11-6-7-12(16)14(11)10(13(17)18)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,17,18)
InChIKey
ZZOFFYJXNMLXEP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.56
TPSA
74.68

LogP / Solubility

WLOGP
0.61
MLOGP
0.54
XLogP3
1.1
Consensus LogP
0.75
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-3.78

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
2

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