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CAS 2696-84-6 4-PROPYLANILINE molecular structure lightbox
CAS RN: 2696-84-6

4-PROPYLANILINE

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260529 100ml Out of stock Inquiry
Batchno.20250927 1ml In stock Inquiry
Batchno.20250417 25ml In stock Inquiry
Batchno.20260120 5ml In stock Inquiry
  • Product code: SSC-125447
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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 2696-84-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

2696-84-6 / 4-propylaniline

Standard CAS: 2696-84-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2696-84-6
Multi CAS
No
Molecular Formula
C9H13N
Molecular Weight
135.210000
Exact Mass
135.104799
SMILES
CCCC1=CC=C(C=C1)N
InChI
InChI=1S/C9H13N/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3,10H2,1H3
InChIKey
OAPDPORYXWQVJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.85
TPSA
26.02

LogP / Solubility

WLOGP
2.22
MLOGP
1.95
XLogP3
2.4
Consensus LogP
2.19
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-1.97

Drug-likeness / Medicinal Chemistry

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

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