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CAS 2199-46-4 ETHYL 3,4,5-TRIMETHYLPYRROLE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 2199-46-4

ETHYL 3,4,5-TRIMETHYLPYRROLE-2-CARBOXYLATE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251007 1g In stock Inquiry
Batchno.20250624 250mg In stock Inquiry
Batchno.20251215 5g In stock Inquiry
  • Product code: SSC-105768
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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 2199-46-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

2199-46-4 / ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate

Standard CAS: 2199-46-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2199-46-4
Multi CAS
No
Molecular Formula
C10H15NO2
Molecular Weight
181.230000
Exact Mass
181.110279
SMILES
CCOC(=O)C1=C(C(=C(N1)C)C)C
InChI
InChI=1S/C10H15NO2/c1-5-13-10(12)9-7(3)6(2)8(4)11-9/h11H,5H2,1-4H3
InChIKey
WBOGFZDTCIQHSX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.96
TPSA
42.09

LogP / Solubility

WLOGP
2.12
MLOGP
1.86
XLogP3
2.4
Consensus LogP
2.13
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.32

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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