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CAS 104179-00-2 1-(4-propoxyphenyl)ethanamine(SALTDATA: HCl) molecular structure lightbox
CAS RN: 104179-00-2

1-(4-propoxyphenyl)ethanamine(SALTDATA: HCl)

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Batchno.20250711 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS104179-00-2
  • Purity/Analytical Methods: >99.0%
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104179-00-2 / 1-(4-propoxyphenyl)ethanamine

1-(4-propoxyphenyl)ethan-1-amine | RefChem:426012 | 837-912-0

Standard CAS: 104179-00-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104179-00-2
Multi CAS
No
Molecular Formula
C11H17NO
Molecular Weight
179.260000
Exact Mass
179.131014
SMILES
CCCOC1=CC=C(C=C1)C(C)N
InChI
InChI=1S/C11H17NO/c1-3-8-13-11-6-4-10(5-7-11)9(2)12/h4-7,9H,3,8,12H2,1-2H3
InChIKey
CGMYQZSDLTVWPQ-UHFFFAOYSA-N
Synonyms
1-(4-propoxyphenyl)ethan-1-amine RefChem:426012 837-912-0 1-(4-propoxyphenyl)ethanamine MFCD09045402

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.83
TPSA
35.25

LogP / Solubility

WLOGP
2.5
MLOGP
2.19
XLogP3
2
Consensus LogP
2.23
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly 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)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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