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CAS 40718-08-9 3,5-DIBROMO-2-HYDROXYBENZONITRILE molecular structure lightbox
CAS RN: 40718-08-9

3,5-DIBROMO-2-HYDROXYBENZONITRILE

  • Product code: SSC-149050
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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: 90%
  • 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 40718-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g 90% 0 Out of Stock Shenzhen Inquiry

40718-08-9 / 3,5-dibromo-2-hydroxybenzonitrile

Standard CAS: 40718-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40718-08-9
Multi CAS
No
Molecular Formula
C7H3BR2NO
Molecular Weight
276.910000
Exact Mass
276.856090
InChI
InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)7(11)6(9)2-5/h1-2,11H
InChIKey
IZOWHVRXNOVUGY-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
48.22
TPSA
44.02

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
3.2
Consensus LogP
2.82
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

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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