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CAS 22915-49-7 MCU molecular structure lightbox
CAS RN: 22915-49-7

MCU

  • Product code: SSC-111502
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22915-49-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

22915-49-7 / methyl 11-cyanoundecanoate

Standard CAS: 22915-49-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22915-49-7
Multi CAS
No
Molecular Formula
C13H23NO2
Molecular Weight
225.330000
Exact Mass
225.172879
SMILES
COC(=O)CCCCCCCCCCC#N
InChI
InChI=1S/C13H23NO2/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h2-11H2,1H3
InChIKey
GKXUVTQXTRUSGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.85
Rotatable bonds
10
H-bond acceptors
3
Molar refractivity
63.8
TPSA
50.09

LogP / Solubility

WLOGP
3.58
MLOGP
3.16
XLogP3
3.7
Consensus LogP
3.48
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly 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)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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