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CAS 106272-17-7 BenzeneethanaMine, 4-phenoxy-, hydrochloride molecular structure lightbox
CAS RN: 106272-17-7

BenzeneethanaMine, 4-phenoxy-, hydrochloride

  • Product code: SSC-008031
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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: 0.1g
  • 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 106272-17-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Shanghai Inquiry

106272-17-7 / 2-(4-phenoxyphenyl)ethanamine;hydrochloride

2-(4-phenoxyphenyl)ethanamine Hydrochloride | Benzeneethanamine, 4-phenoxy-, hydrochloride | MFCD25976438

Standard CAS: 106272-17-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106272-17-7
Multi CAS
No
Molecular Formula
C14H16ClNO
Molecular Weight
249.730000
Exact Mass
249.092042
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)CCN.Cl
InChI
InChI=1S/C14H15NO.ClH/c15-11-10-12-6-8-14(9-7-12)16-13-4-2-1-3-5-13;/h1-9H,10-11,15H2;1H
InChIKey
DDPZOCJKUCGMIQ-UHFFFAOYSA-N
Synonyms
2-(4-phenoxyphenyl)ethanamine Hydrochloride Benzeneethanamine, 4-phenoxy-, hydrochloride MFCD25976438 2-(4-phenoxyphenyl)ethanamine;hydrochloride CHEMBL229289

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.96
TPSA
35.25

LogP / Solubility

WLOGP
3.4
MLOGP
3
XLogP3
3.4
Consensus LogP
3.27
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

Drug-likeness / Medicinal Chemistry

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

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