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CAS 116096-90-3 5-bromo-2,4-dihydroxy-benzaldehyde molecular structure lightbox
CAS RN: 116096-90-3

5-bromo-2,4-dihydroxy-benzaldehyde

  • Product code: SSC-016228
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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: ≥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 116096-90-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

116096-90-3 / 5-bromo-2,4-dihydroxybenzaldehyde

5-bromo-2,4-dihydroxybenzaldehyde | MFCD20133738 | 5-bromo-2,4-dihydroxy-benzaldehyde

Standard CAS: 116096-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116096-90-3
Multi CAS
No
Molecular Formula
C7H5BrO3
Molecular Weight
217.020000
Exact Mass
215.942210
SMILES
C1=C(C(=CC(=C1Br)O)O)C=O
InChI
InChI=1S/C7H5BrO3/c8-5-1-4(3-9)6(10)2-7(5)11/h1-3,10-11H
InChIKey
YIIXIVBXVLTMHQ-UHFFFAOYSA-N
Synonyms
5-bromo-2,4-dihydroxybenzaldehyde MFCD20133738 5-bromo-2,4-dihydroxy-benzaldehyde Benzaldehyde, 5-bromo-2,4-dihydroxy- SCHEMBL1860423

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
42.86
TPSA
57.53

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.9
Consensus LogP
1.68
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-2.86

Drug-likeness / Medicinal Chemistry

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

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