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CAS 91949-95-0 4-isopropoxybenzonitrile molecular structure lightbox
CAS RN: 91949-95-0

4-isopropoxybenzonitrile

  • Product code: SSC-205457
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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: 5g
  • 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 91949-95-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

91949-95-0 / 4-propan-2-yloxybenzonitrile

Standard CAS: 91949-95-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91949-95-0
Multi CAS
No
Molecular Formula
C10H11NO
Molecular Weight
161.200000
Exact Mass
161.084064
InChI
InChI=1S/C10H11NO/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3
InChIKey
OJZKKEGJFOAAAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46.92
TPSA
33.02

LogP / Solubility

WLOGP
2.35
MLOGP
2.06
XLogP3
2.7
Consensus LogP
2.37
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
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)
-2.04

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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