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CAS 3009-88-9 METHYL 5-CYANOVALERATE molecular structure lightbox
CAS RN: 3009-88-9

METHYL 5-CYANOVALERATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260602 100mg / 250mg / 1g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS3009-88-9
  • Purity/Analytical Methods: >99.0%
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3009-88-9 / methyl 5-cyanopentanoate

Standard CAS: 3009-88-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3009-88-9
Multi CAS
No
Molecular Formula
C7H11NO2
Molecular Weight
141.170000
Exact Mass
141.078979
InChI
InChI=1S/C7H11NO2/c1-10-7(9)5-3-2-4-6-8/h2-5H2,1H3
InChIKey
FLUGZEGZYQCCTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
36.1
TPSA
50.09

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
0.6
Consensus LogP
0.98
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-2.7

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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