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CAS 66832-08-4 1H-Pyrrole-3-carboxylicacid,5-cyano-,methylester(9CI) molecular structure lightbox
CAS RN: 66832-08-4

1H-Pyrrole-3-carboxylicacid,5-cyano-,methylester(9CI)

  • Product code: SSC-176480
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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 66832-08-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

66832-08-4 / methyl 5-cyano-1H-pyrrole-3-carboxylate

Standard CAS: 66832-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66832-08-4
Multi CAS
No
Molecular Formula
C7H6N2O2
Molecular Weight
150.130000
Exact Mass
150.042927
InChI
InChI=1S/C7H6N2O2/c1-11-7(10)5-2-6(3-8)9-4-5/h2,4,9H,1H3
InChIKey
SRVXHSNUXNSQLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
36.85
TPSA
65.88

LogP / Solubility

WLOGP
0.67
MLOGP
0.59
XLogP3
0.6
Consensus LogP
0.62
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
Class (SILICOS-IT)
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)
-3.16

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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