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CAS 22230-42-8 Benzaldehyde, pentabromo- molecular structure lightbox
CAS RN: 22230-42-8

Benzaldehyde, pentabromo-

  • Product code: SSC-106948
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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: ≥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 22230-42-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

22230-42-8 / 2,3,4,5,6-pentabromobenzaldehyde

Standard CAS: 22230-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22230-42-8
Multi CAS
No
Molecular Formula
C7HBr5O
Molecular Weight
500.600000
Exact Mass
499.590330
SMILES
C(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)Br
InChI
InChI=1S/C7HBr5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H
InChIKey
KRTLACPYIMNVJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
70.33
TPSA
17.07

LogP / Solubility

WLOGP
5.31
MLOGP
4.71
XLogP3
4.8
Consensus LogP
4.94
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-7.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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