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CAS 51566-62-2 Citronellyl nitrile molecular structure lightbox
CAS RN: 51566-62-2

Citronellyl nitrile

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260407 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS51566-62-2
  • Purity/Analytical Methods: >99.0%
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51566-62-2 / 3,7-dimethyloct-6-enenitrile

Standard CAS: 51566-62-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
51566-62-2
Multi CAS
No
Molecular Formula
C10H17N
Molecular Weight
151.250000
Exact Mass
151.136100
InChI
InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3
InChIKey
MTDAKBBUYMYKAR-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
48.06
TPSA
23.79

LogP / Solubility

WLOGP
3.28
MLOGP
2.88
XLogP3
3.2
Consensus LogP
3.12
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly 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)
-1.31

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
2

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