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CAS 5219-07-8 2-(4-CHLORO-PHENYL)-3-OXO-BUTYRONITRILE molecular structure lightbox
CAS RN: 5219-07-8

2-(4-CHLORO-PHENYL)-3-OXO-BUTYRONITRILE

  • Product code: SSC-159271
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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 5219-07-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

5219-07-8 / 2-(4-chlorophenyl)-3-oxobutanenitrile

Standard CAS: 5219-07-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5219-07-8
Multi CAS
Yes
Molecular Formula
C10H8CLNO
Molecular Weight
193.630000
Exact Mass
193.029442
InChI
InChI=1S/C10H8ClNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3
InChIKey
IPBZEJZUAZXNOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.49
TPSA
40.86

LogP / Solubility

WLOGP
2.54
MLOGP
2.23
XLogP3
2.2
Consensus LogP
2.32
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
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)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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