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CAS 169032-17-1 Benzeneacetonitrile, 4-(4-chloro-1-oxobutyl)-α,α-dimethyl- molecular structure lightbox
CAS RN: 169032-17-1

Benzeneacetonitrile, 4-(4-chloro-1-oxobutyl)-α,α-dimethyl-

  • Product code: SSC-073668
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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 169032-17-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

169032-17-1 / 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanenitrile

Standard CAS: 169032-17-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169032-17-1
Multi CAS
No
Molecular Formula
C14H16ClNO
Molecular Weight
249.730000
Exact Mass
249.092042
SMILES
CC(C)(C#N)C1=CC=C(C=C1)C(=O)CCCCl
InChI
InChI=1S/C14H16ClNO/c1-14(2,10-16)12-7-5-11(6-8-12)13(17)4-3-9-15/h5-8H,3-4,9H2,1-2H3
InChIKey
DFBINOKKRKAUOD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
69.37
TPSA
40.86

LogP / Solubility

WLOGP
3.69
MLOGP
3.25
XLogP3
3.1
Consensus LogP
3.35
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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)
-1.62

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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