CAS RN: 185342-88-5
1,3-DIBROMO-2,4-DIMETHOXY-BENZENE, 97%(HPLC)
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: LIND926732
185342-88-5 / 1,3-dibromo-2,4-dimethoxybenzene
Basic Information
CAS
185342-88-5
Multi CAS
No
Molecular Formula
C8H8Br2O2
Molecular Weight
295.960000
Exact Mass
295.887060
SMILES
COC1=C(C(=C(C=C1)Br)OC)Br
InChI
InChI=1S/C8H8Br2O2/c1-11-6-4-3-5(9)8(12-2)7(6)10/h3-4H,1-2H3
InChIKey
UZFUWYMMUGVSCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.95
TPSA
18.46
LogP / Solubility
WLOGP
3.23
MLOGP
2.85
XLogP3
3.2
Consensus LogP
3.09
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly 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)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
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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