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CAS 118602-96-3 4-(benzyloxy)-3-oxobutanenitrile molecular structure lightbox
CAS RN: 118602-96-3

4-(benzyloxy)-3-oxobutanenitrile

  • Product code: SSC-018444
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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 118602-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

118602-96-3 / 3-oxo-4-phenylmethoxybutanenitrile

4-(BENZYLOXY)-3-OXOBUTANENITRILE | 4-Benzyloxy-3-oxo-butyronitrile | 3-oxo-4-phenylmethoxybutanenitrile

Standard CAS: 118602-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118602-96-3
Multi CAS
No
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
SMILES
C1=CC=C(C=C1)COCC(=O)CC#N
InChI
InChI=1S/C11H11NO2/c12-7-6-11(13)9-14-8-10-4-2-1-3-5-10/h1-5H,6,8-9H2
InChIKey
YSKQUFWFVBBDFD-UHFFFAOYSA-N
Synonyms
4-(BENZYLOXY)-3-OXOBUTANENITRILE 4-Benzyloxy-3-oxo-butyronitrile 3-oxo-4-phenylmethoxybutanenitrile MFCD20482831 SCHEMBL956809

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
51.34
TPSA
50.09

LogP / Solubility

WLOGP
1.69
MLOGP
1.48
XLogP3
1.2
Consensus LogP
1.46
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.68

Drug-likeness / Medicinal Chemistry

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

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