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CAS 104-42-7 4-Dodecylaniline molecular structure lightbox
CAS RN: 104-42-7

4-Dodecylaniline

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250220 200mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: SSC-005726
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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 104-42-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry

104-42-7 / 4-dodecylaniline

4-Dodecylaniline | Benzenamine, 4-dodecyl- | 4-n-Dodecylamine

Standard CAS: 104-42-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104-42-7
Multi CAS
No
Molecular Formula
C18H31N
Molecular Weight
261.400000
Exact Mass
261.245650
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)N
InChI
InChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12,19H2,1H3
InChIKey
KLPPPIIIEMUEGP-UHFFFAOYSA-N
Synonyms
4-Dodecylaniline Benzenamine, 4-dodecyl- 4-n-Dodecylamine EINECS 203-201-3 DTXSID8021858

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
11
H-bond acceptors
1
H-bond donors
1
Molar refractivity
86.4
TPSA
26.02

LogP / Solubility

WLOGP
5.73
MLOGP
5.05
XLogP3
7.2
Consensus LogP
5.99
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.25

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

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