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CAS 1690654-52-4 2-Bromo-3-fluoro-4-hydroxybenzonitrile molecular structure lightbox
CAS RN: 1690654-52-4

2-Bromo-3-fluoro-4-hydroxybenzonitrile

  • Product code: SSC-073715
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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: 0.25g
  • 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 1690654-52-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1690654-52-4 / 2-bromo-3-fluoro-4-hydroxybenzonitrile

Standard CAS: 1690654-52-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1690654-52-4
Multi CAS
No
Molecular Formula
C7H3BrFNO
Molecular Weight
216.010000
Exact Mass
214.938200
SMILES
C1=CC(=C(C(=C1C#N)Br)F)O
InChI
InChI=1S/C7H3BrFNO/c8-6-4(3-10)1-2-5(11)7(6)9/h1-2,11H
InChIKey
ANQXFSUVMKDXSU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.48
TPSA
44.02

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2.1
Consensus LogP
2.06
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.5

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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