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CAS 1794-89-4 9,10,12,13-Tetrabromostearic Acid molecular structure lightbox
CAS RN: 1794-89-4

9,10,12,13-Tetrabromostearic Acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260224 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-079921
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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: 10g
  • 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 1794-89-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Beijing Inquiry

1794-89-4 / 9,10,12,13-tetrabromooctadecanoic acid

Standard CAS: 1794-89-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1794-89-4
Multi CAS
No
Molecular Formula
C18H32Br4O2
Molecular Weight
600.100000
Exact Mass
599.909480
SMILES
CCCCCC(C(CC(C(CCCCCCCC(=O)O)Br)Br)Br)Br
InChI
InChI=1S/C18H32Br4O2/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17H,2-13H2,1H3,(H,23,24)
InChIKey
HTORNZPNCYXGMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.94
Rotatable bonds
16
H-bond acceptors
1
H-bond donors
1
Molar refractivity
119.57
TPSA
37.3

LogP / Solubility

WLOGP
7.83
MLOGP
6.93
XLogP3
8.4
Consensus LogP
7.72
Log S (ESOL)
-7.43
Class (ESOL)
Insoluble
Log S (Ali)
-10.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.98
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.82

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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