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CAS 50428-39-2 1,3-DINEOPENTYLIDYNE-2-PROPANOL molecular structure lightbox
CAS RN: 50428-39-2

1,3-DINEOPENTYLIDYNE-2-PROPANOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260506 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS50428-39-2
  • Purity/Analytical Methods: >99.0%
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50428-39-2 / 2,2,8,8-tetramethylnona-3,6-diyn-5-ol

Standard CAS: 50428-39-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50428-39-2
Multi CAS
No
Molecular Formula
C13H20O
Molecular Weight
192.300000
Exact Mass
192.151415
InChI
InChI=1S/C13H20O/c1-12(2,3)9-7-11(14)8-10-13(4,5)6/h11,14H,1-6H3
InChIKey
KGZASKNUKKURJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.47
TPSA
20.23

LogP / Solubility

WLOGP
2.45
MLOGP
2.15
XLogP3
3.6
Consensus LogP
2.73
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.16

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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