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CAS 96562-56-0 2-(4-Hydroxyphenoxy)acetonitrile molecular structure lightbox
CAS RN: 96562-56-0

2-(4-Hydroxyphenoxy)acetonitrile

  • Product code: SSC-212045
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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: ＞97%
  • 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 96562-56-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

96562-56-0 / 2-(4-hydroxyphenoxy)acetonitrile

Standard CAS: 96562-56-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
96562-56-0
Multi CAS
No
Molecular Formula
C8H7NO2
Molecular Weight
149.150000
Exact Mass
149.047678
InChI
InChI=1S/C8H7NO2/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4,10H,6H2
InChIKey
KDTJYHQWVKLPNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.21
TPSA
53.25

LogP / Solubility

WLOGP
1.29
MLOGP
1.13
XLogP3
1.3
Consensus LogP
1.24
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
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)
-2.71

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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