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CAS 6701-17-3 ocrilate molecular structure lightbox
CAS RN: 6701-17-3

ocrilate

  • Product code: SSC-176677
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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 6701-17-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

6701-17-3 / octyl 2-cyanoprop-2-enoate

Standard CAS: 6701-17-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6701-17-3
Multi CAS
Yes
Molecular Formula
C12H19NO2
Molecular Weight
209.280000
Exact Mass
209.141579
InChI
InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3
InChIKey
RPQUGMLCZLGZTG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.67
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
59.09
TPSA
50.09

LogP / Solubility

WLOGP
2.97
MLOGP
2.61
XLogP3
4.1
Consensus LogP
3.23
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.45
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)
-1.89

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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