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CAS 221532-04-3 4-(4-Isopropoxybenzyl)aniline molecular structure lightbox
CAS RN: 221532-04-3

4-(4-Isopropoxybenzyl)aniline

  • Product code: SSC-106576
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g
  • Available purity: ≥97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 221532-04-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 3 In Stock Shenzhen Inquiry
0.1g ≥97% 1 In Stock Shanghai Inquiry
0.25g ≥97% 1 In Stock Hong Kong Inquiry

221532-04-3 / 4-[(4-propan-2-yloxyphenyl)methyl]aniline

Standard CAS: 221532-04-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221532-04-3
Multi CAS
No
Molecular Formula
C16H19NO
Molecular Weight
241.330000
Exact Mass
241.146664
SMILES
CC(C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)N
InChI
InChI=1S/C16H19NO/c1-12(2)18-16-9-5-14(6-10-16)11-13-3-7-15(17)8-4-13/h3-10,12H,11,17H2,1-2H3
InChIKey
PLQPJMPBVQUMGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.87
TPSA
35.25

LogP / Solubility

WLOGP
3.65
MLOGP
3.21
XLogP3
3
Consensus LogP
3.29
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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