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CAS 884504-63-6 4-(3-BROMOPHENYL)-4-OXOBUTYRONITRILE molecular structure lightbox
CAS RN: 884504-63-6

4-(3-BROMOPHENYL)-4-OXOBUTYRONITRILE

  • Product code: SSC-199142
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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 884504-63-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

884504-63-6 / 4-(3-bromophenyl)-4-oxobutanenitrile

Standard CAS: 884504-63-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
884504-63-6
Multi CAS
No
Molecular Formula
BC10H8ORn
Molecular Weight
238.080000
Exact Mass
236.978930
InChI
InChI=1S/C10H8BrNO/c11-9-4-1-3-8(7-9)10(13)5-2-6-12/h1,3-4,7H,2,5H2
InChIKey
VBCZDOXEUMMZLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
53.32
TPSA
40.86

LogP / Solubility

WLOGP
2.94
MLOGP
2.59
XLogP3
1.9
Consensus LogP
2.48
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly 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)
-2.09

Drug-likeness / Medicinal Chemistry

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

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