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CAS 66246-16-0 2-(2,4-DIBROMOPHENYL)ACETONITRILE molecular structure lightbox
CAS RN: 66246-16-0

2-(2,4-DIBROMOPHENYL)ACETONITRILE

  • Product code: SSC-175880
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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 66246-16-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

66246-16-0 / 2-(2,4-dibromophenyl)acetonitrile

Standard CAS: 66246-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66246-16-0
Multi CAS
No
Molecular Formula
C8H5BR2N
Molecular Weight
274.940000
Exact Mass
274.876820
InChI
InChI=1S/C8H5Br2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
InChIKey
NXTLYFWOLCJOAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
51.16
TPSA
23.79

LogP / Solubility

WLOGP
3.28
MLOGP
2.89
XLogP3
3
Consensus LogP
3.06
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

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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