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CAS 59502-05-5 BENZYL-D7 CHLORIDE molecular structure lightbox
CAS RN: 59502-05-5

BENZYL-D7 CHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260203 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS59502-05-5
  • Purity/Analytical Methods: >99.0%
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59502-05-5 / 1-[chloro(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene

Standard CAS: 59502-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
59502-05-5
Multi CAS
No
Molecular Formula
C7H7CL
Molecular Weight
133.620000
Exact Mass
133.067565
InChI
InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i1D,2D,3D,4D,5D,6D2
InChIKey
KCXMKQUNVWSEMD-XZJKGWKKSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
Molar refractivity
36
TPSA
0.0000

LogP / Solubility

WLOGP
2.43
MLOGP
2.13
XLogP3
2.3
Consensus LogP
2.29
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-1.77

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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