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CAS 13321-73-8 2-BROMO-3,5-DIMETHOXYTOLUENE molecular structure lightbox
CAS RN: 13321-73-8

2-BROMO-3,5-DIMETHOXYTOLUENE

  • Product code: SSC-039880
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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, 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 13321-73-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

13321-73-8 / 2-bromo-1,5-dimethoxy-3-methylbenzene

Standard CAS: 13321-73-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13321-73-8
Multi CAS
No
Molecular Formula
C9H11BrO2
Molecular Weight
231.090000
Exact Mass
229.994240
SMILES
CC1=CC(=CC(=C1Br)OC)OC
InChI
InChI=1S/C9H11BrO2/c1-6-4-7(11-2)5-8(12-3)9(6)10/h4-5H,1-3H3
InChIKey
RONRLLIJBQHXCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.98
TPSA
18.46

LogP / Solubility

WLOGP
2.77
MLOGP
2.45
XLogP3
2.9
Consensus LogP
2.71
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly 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)
-2.16

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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