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CAS 1219805-59-0 1-BroMo-2,3-dichlorobenzene-d3 molecular structure lightbox
CAS RN: 1219805-59-0

1-BroMo-2,3-dichlorobenzene-d3

  • Product code: SSC-024830
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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 1219805-59-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1219805-59-0 / 1-bromo-2,3-dichloro-4,5,6-trideuteriobenzene

Standard CAS: 1219805-59-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219805-59-0
Multi CAS
No
Molecular Formula
C6H3BrCl2
Molecular Weight
228.910000
Exact Mass
226.898350
SMILES
[2H]C1=C(C(=C(C(=C1[2H])Br)Cl)Cl)[2H]
InChI
InChI=1S/C6H3BrCl2/c7-4-2-1-3-5(8)6(4)9/h1-3H/i1D,2D,3D
InChIKey
HVKCZUVMQPUWSX-CBYSEHNBSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Molar refractivity
44.16
TPSA
0.0000

LogP / Solubility

WLOGP
3.76
MLOGP
3.31
XLogP3
4.2
Consensus LogP
3.76
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43

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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