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CAS 52562-19-3 2-ISOPROPENYLANILINE molecular structure lightbox
CAS RN: 52562-19-3

2-ISOPROPENYLANILINE

  • Product code: SSC-159684
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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: 25g
  • 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 52562-19-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Beijing Inquiry

52562-19-3 / 2-prop-1-en-2-ylaniline

Standard CAS: 52562-19-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
52562-19-3
Multi CAS
Yes
Molecular Formula
C9H11N
Molecular Weight
133.190000
Exact Mass
133.089149
InChI
InChI=1S/C9H11N/c1-7(2)8-5-3-4-6-9(8)10/h3-6H,1,10H2,2H3
InChIKey
HEDYZFYQYPWWCC-UHFFFAOYSA-N

Physical Properties

Physical Description
Clear yellow-green liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.56
TPSA
26.02

LogP / Solubility

WLOGP
2.3
MLOGP
2.02
XLogP3
2.6
Consensus LogP
2.31
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-1.9

Drug-likeness / Medicinal Chemistry

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

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