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CAS 35656-93-0 BENZYL-D7 BROMIDE molecular structure lightbox
CAS RN: 35656-93-0

BENZYL-D7 BROMIDE

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260122 100mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260420 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS35656-93-0
  • Purity/Analytical Methods: >99.0%
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35656-93-0 / 1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene

Standard CAS: 35656-93-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35656-93-0
Multi CAS
Yes
Molecular Formula
C7H7BR
Molecular Weight
178.080000
Exact Mass
177.017050
InChI
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i1D,2D,3D,4D,5D,6D2
InChIKey
AGEZXYOZHKGVCM-XZJKGWKKSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
Molar refractivity
39.07
TPSA
0.0000

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.9
Consensus LogP
2.58
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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