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CAS 71786-67-9 benzyl(3-hydroxyphenacyl)methylammonium chloride molecular structure lightbox
CAS RN: 71786-67-9

benzyl(3-hydroxyphenacyl)methylammonium chloride

  • Product code: SSC-181349
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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: 100g
  • 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 71786-67-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shanghai Inquiry

71786-67-9 / 2-[benzyl(methyl)amino]-1-(3-hydroxyphenyl)ethanone;hydrochloride

Standard CAS: 71786-67-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71786-67-9
Multi CAS
Yes
Molecular Formula
C16H18CLNO2
Molecular Weight
291.770000
Exact Mass
291.102607
InChI
InChI=1S/C16H17NO2.ClH/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14;/h2-10,18H,11-12H2,1H3;1H
InChIKey
QGHUDAOMXLLADV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.46
TPSA
40.54

LogP / Solubility

WLOGP
3.13
MLOGP
2.76
XLogP3
3.13
Consensus LogP
3.01
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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