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CAS 13321-74-9 4-BROMO-2,5-DIMETHOXYTOLUENE molecular structure lightbox
CAS RN: 13321-74-9

4-BROMO-2,5-DIMETHOXYTOLUENE

  • Product code: SSC-039881
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13321-74-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Beijing Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

13321-74-9 / 1-bromo-2,5-dimethoxy-4-methylbenzene

Standard CAS: 13321-74-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13321-74-9
Multi CAS
No
Molecular Formula
C9H11BrO2
Molecular Weight
231.090000
Exact Mass
229.994240
SMILES
CC1=CC(=C(C=C1OC)Br)OC
InChI
InChI=1S/C9H11BrO2/c1-6-4-9(12-3)7(10)5-8(6)11-2/h4-5H,1-3H3
InChIKey
YDRBZEYUYXQONG-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
3.2
Consensus LogP
2.81
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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