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CAS 116096-91-4 3,5-DIBROMO-2,4-DIHYDROXYBENZALDEHYDE molecular structure lightbox
CAS RN: 116096-91-4

3,5-DIBROMO-2,4-DIHYDROXYBENZALDEHYDE

  • Product code: SSC-016229
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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: ＞97%
  • 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 116096-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

116096-91-4 / 3,5-dibromo-2,4-dihydroxybenzaldehyde

3,5-dibromo-2,4-dihydroxybenzaldehyde | DTXSID80352771 | RefChem:271568

Standard CAS: 116096-91-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116096-91-4
Multi CAS
Yes
Molecular Formula
C7H4Br2O3
Molecular Weight
295.910000
Exact Mass
295.850670
SMILES
C1=C(C(=C(C(=C1Br)O)Br)O)C=O
InChI
InChI=1S/C7H4Br2O3/c8-4-1-3(2-10)6(11)5(9)7(4)12/h1-2,11-12H
InChIKey
JEFPULPKKGELPK-UHFFFAOYSA-N
Synonyms
3,5-dibromo-2,4-dihydroxybenzaldehyde DTXSID80352771 RefChem:271568 DTXCID50303836 Benzaldehyde, 3,5-dibromo-2,4-dihydroxy-

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.56
TPSA
57.53

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
3.7
Consensus LogP
2.76
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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