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CAS 18023-29-5 Pyrrole-2-carbonitrile, 5-acetyl- (6CI,8CI) molecular structure lightbox
CAS RN: 18023-29-5

Pyrrole-2-carbonitrile, 5-acetyl- (6CI,8CI)

  • Product code: SSC-080636
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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 18023-29-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

18023-29-5 / 5-acetyl-1H-pyrrole-2-carbonitrile

Standard CAS: 18023-29-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18023-29-5
Multi CAS
No
Molecular Formula
C7H6N2O
Molecular Weight
134.140000
Exact Mass
134.048013
SMILES
CC(=O)C1=CC=C(N1)C#N
InChI
InChI=1S/C7H6N2O/c1-5(10)7-3-2-6(4-8)9-7/h2-3,9H,1H3
InChIKey
FUXBOEOLBZCQHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.51
TPSA
56.65

LogP / Solubility

WLOGP
1.09
MLOGP
0.95
XLogP3
0.8
Consensus LogP
0.95
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
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)
-2.77

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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