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CAS 25109-76-6 2,3-dibromobutyronitrile molecular structure lightbox
CAS RN: 25109-76-6

2,3-dibromobutyronitrile

  • Product code: SSC-120664
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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 25109-76-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

25109-76-6 / 2,3-dibromobutanenitrile

Standard CAS: 25109-76-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25109-76-6
Multi CAS
No
Molecular Formula
C4H5Br2N
Molecular Weight
226.900000
Exact Mass
226.876820
SMILES
CC(C(C#N)Br)Br
InChI
InChI=1S/C4H5Br2N/c1-3(5)4(6)2-7/h3-4H,1H3
InChIKey
TWLGLYVADVLALB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.72
TPSA
23.79

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
2
Consensus LogP
1.96
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately 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)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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