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CAS 53398-55-3 1-BROMO-3,5,7-TRIMETHYLADAMANTANE molecular structure lightbox
CAS RN: 53398-55-3

1-BROMO-3,5,7-TRIMETHYLADAMANTANE

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251108 100mg Out of stock Inquiry
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Batchno.20251114 50mg Out of stock Inquiry
  • Product code: starshine_CAS53398-55-3
  • Purity/Analytical Methods: >99.0%
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53398-55-3 / 1-bromo-3,5,7-trimethyladamantane

Standard CAS: 53398-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53398-55-3
Multi CAS
No
Molecular Formula
C13H21BR
Molecular Weight
257.210000
Exact Mass
256.082660
InChI
InChI=1S/C13H21Br/c1-10-4-11(2)6-12(3,5-10)9-13(14,7-10)8-11/h4-9H2,1-3H3
InChIKey
DUNJTZWVWZSEKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Molar refractivity
63.68
TPSA
0.0000

LogP / Solubility

WLOGP
4.52
MLOGP
3.98
XLogP3
5.7
Consensus LogP
4.73
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.08

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
6

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