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CAS 2386-37-0 ethyl 4-(2-methoxycarbonylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate molecular structure lightbox
CAS RN: 2386-37-0

ethyl 4-(2-methoxycarbonylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

  • Product code: SSC-116455
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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, 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 2386-37-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

2386-37-0 / ethyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Standard CAS: 2386-37-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2386-37-0
Multi CAS
No
Molecular Formula
C13H19NO4
Molecular Weight
253.290000
Exact Mass
253.131408
SMILES
CCOC(=O)C1=C(C(=C(N1)C)CCC(=O)OC)C
InChI
InChI=1S/C13H19NO4/c1-5-18-13(16)12-8(2)10(9(3)14-12)6-7-11(15)17-4/h14H,5-7H2,1-4H3
InChIKey
KKBICYRCYZAPRF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.54
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.56
TPSA
68.39

LogP / Solubility

WLOGP
1.91
MLOGP
1.69
XLogP3
2.1
Consensus LogP
1.9
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.91

Drug-likeness / Medicinal Chemistry

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

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