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CAS 108940-96-1 3,5-DibroMo-4-Methoxybenzaldehyde molecular structure lightbox
CAS RN: 108940-96-1

3,5-DibroMo-4-Methoxybenzaldehyde

  • Product code: SSC-010140
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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: ＞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 108940-96-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

108940-96-1 / 3,5-dibromo-4-methoxybenzaldehyde

3,5-dibromo-4-methoxybenzaldehyde | DTXSID40973986 | RefChem:91433

Standard CAS: 108940-96-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108940-96-1
Multi CAS
Yes
Molecular Formula
C8H6Br2O2
Molecular Weight
293.940000
Exact Mass
293.871410
SMILES
COC1=C(C=C(C=C1Br)C=O)Br
InChI
InChI=1S/C8H6Br2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
InChIKey
CAGHJINSPMGDKT-UHFFFAOYSA-N
Synonyms
3,5-dibromo-4-methoxybenzaldehyde DTXSID40973986 RefChem:91433 DTXCID001401425 MFCD00858984

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
53.78
TPSA
26.3

LogP / Solubility

WLOGP
3.03
MLOGP
2.68
XLogP3
2.7
Consensus LogP
2.8
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly 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)
-2.36

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

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