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CAS 50296-60-1 1H-Pyrrole-2,4-dicarboxylicacid,3,5-dimethyl-,4-methylester(9CI) molecular structure lightbox
CAS RN: 50296-60-1

1H-Pyrrole-2,4-dicarboxylicacid,3,5-dimethyl-,4-methylester(9CI)

  • Product code: SSC-156744
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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 50296-60-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

50296-60-1 / 4-methoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

Standard CAS: 50296-60-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50296-60-1
Multi CAS
No
Molecular Formula
C9H11NO4
Molecular Weight
197.190000
Exact Mass
197.068808
InChI
InChI=1S/C9H11NO4/c1-4-6(9(13)14-3)5(2)10-7(4)8(11)12/h10H,1-3H3,(H,11,12)
InChIKey
LEZHGGAPMRGBOP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.57
TPSA
79.39

LogP / Solubility

WLOGP
1.12
MLOGP
0.98
XLogP3
1.2
Consensus LogP
1.1
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

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

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