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CAS 1774-28-3 4′-BroMo-4-Methanesulfonyl-biphenyl molecular structure lightbox
CAS RN: 1774-28-3

4′-BroMo-4-Methanesulfonyl-biphenyl

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250513 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1774-28-3
  • Purity/Analytical Methods: >99.0%
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1774-28-3 / 1-(4-bromophenyl)-4-methylsulfonylbenzene

Standard CAS: 1774-28-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1774-28-3
Multi CAS
No
Molecular Formula
C13H11BrO2S
Molecular Weight
311.200000
Exact Mass
309.966310
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C13H11BrO2S/c1-17(15,16)13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-9H,1H3
InChIKey
XPTINVFKRYFGCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
72.69
TPSA
34.14

LogP / Solubility

WLOGP
3.52
MLOGP
3.11
XLogP3
4.3
Consensus LogP
3.64
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

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

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