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CAS 659-34-7 p-PHENETIDINE molecular structure lightbox
CAS RN: 659-34-7

p-PHENETIDINE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251120 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS659-34-7
  • Purity/Analytical Methods: >99.0%
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659-34-7 / 4-ethoxyaniline

Standard CAS: 659-34-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
659-34-7
Multi CAS
Yes
Molecular Formula
C8H11NO
Molecular Weight
137.180000
Exact Mass
137.084064
InChI
InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3
InChIKey
IMPPGHMHELILKG-UHFFFAOYSA-N

Physical Properties

Melting Point
36 to 39 °F (NTP, 1992) 2.4 °C
Boiling Point
482 °F at 760 mmHg (NTP, 1992) 253-255 °C
Density
1.0652 at 61 °F (NTP, 1992) - Denser than water; will sink 1.1 g/cm³ Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.0
Physical Description
P-phenetidine is a colorless to dark red liquid. (NTP, 1992) Colorless liquid; Turns red to brown on air and light exposure; [Merck Index] Brown liquid with an unpleasant odor; COLOURLESS LIQUID. TURNS DARK RED ON EXPOSURE TO AIR AND LIGHT.
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.02
TPSA
35.25

LogP / Solubility

WLOGP
1.67
MLOGP
1.46
XLogP3
1.2
Consensus LogP
1.44
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.18
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)
-2.37

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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