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CAS 35176-46-6 1,3-DIHYDROXY-5-NONADECYLBENZEN molecular structure lightbox
CAS RN: 35176-46-6

1,3-DIHYDROXY-5-NONADECYLBENZEN

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251128 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS35176-46-6
  • Purity/Analytical Methods: >99.0%
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35176-46-6 / 5-nonadecylbenzene-1,3-diol

Standard CAS: 35176-46-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
35176-46-6
Multi CAS
Yes
Molecular Formula
C25H44O2
Molecular Weight
376.600000
Exact Mass
376.334131
InChI
InChI=1S/C25H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h20-22,26-27H,2-19H2,1H3
InChIKey
PUNOCEUUYUXUGR-UHFFFAOYSA-N

Physical Properties

Melting Point
96.5 - 97.5 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
18
H-bond acceptors
2
H-bond donors
2
Molar refractivity
117.64
TPSA
40.46

LogP / Solubility

WLOGP
8.29
MLOGP
7.32
XLogP3
11.2
Consensus LogP
8.94
Log S (ESOL)
-6.38
Class (ESOL)
Insoluble
Log S (Ali)
-8.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.87

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
2.5

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