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CAS 108989-36-2 3,3′-Dibromo-4,4′-dimethoxybiphenyl molecular structure lightbox
CAS RN: 108989-36-2

3,3′-Dibromo-4,4′-dimethoxybiphenyl

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250519 100mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250228 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260222 250mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: ICTD3603
  • Purity/Analytical Methods: >95.0%(GC)
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108989-36-2 / 2-bromo-4-(3-bromo-4-methoxyphenyl)-1-methoxybenzene

3,3'-Dibromo-4,4'-dimethoxybiphenyl | RefChem:484958 | 679-737-0

Standard CAS: 108989-36-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108989-36-2
Multi CAS
No
Molecular Formula
C14H12Br2O2
Molecular Weight
372.050000
Exact Mass
371.918360
SMILES
COC1=C(C=C(C=C1)C2=CC(=C(C=C2)OC)Br)Br
InChI
InChI=1S/C14H12Br2O2/c1-17-13-5-3-9(7-11(13)15)10-4-6-14(18-2)12(16)8-10/h3-8H,1-2H3
InChIKey
VUOOJGFHEDZGEA-UHFFFAOYSA-N
Synonyms
3,3'-Dibromo-4,4'-dimethoxybiphenyl RefChem:484958 679-737-0 3,3-Dibromo-4,4-dimethoxybiphenyl 2-bromo-4-(3-bromo-4-methoxyphenyl)-1-methoxybenzene

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
80.38
TPSA
18.46

LogP / Solubility

WLOGP
4.9
MLOGP
4.33
XLogP3
4.9
Consensus LogP
4.71
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.51

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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