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CAS 4534-52-5 3-phenyltridecane molecular structure lightbox
CAS RN: 4534-52-5

3-phenyltridecane

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250603 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS4534-52-5
  • Purity/Analytical Methods: >99.0%
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4534-52-5 / tridecan-3-ylbenzene

Standard CAS: 4534-52-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4534-52-5
Multi CAS
No
Molecular Formula
C19H32
Molecular Weight
260.500000
Exact Mass
260.250401
InChI
InChI=1S/C19H32/c1-3-5-6-7-8-9-10-12-15-18(4-2)19-16-13-11-14-17-19/h11,13-14,16-18H,3-10,12,15H2,1-2H3
InChIKey
VZZMNLVGDGMQQV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
11
Molar refractivity
86.7
TPSA
0.0000

LogP / Solubility

WLOGP
6.71
MLOGP
5.91
XLogP3
8.5
Consensus LogP
7.04
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
0.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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