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CAS 39496-45-2 1-Methoxy-2-phenylethaniMiniuM chloride molecular structure lightbox
CAS RN: 39496-45-2

1-Methoxy-2-phenylethaniMiniuM chloride

  • Product code: SSC-147144
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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: 1g
  • Available purity: ≥95%
  • 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 39496-45-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

39496-45-2 / methyl 2-phenylethanimidate;hydrochloride

Standard CAS: 39496-45-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39496-45-2
Multi CAS
Yes
Molecular Formula
C9H12CLNO
Molecular Weight
185.650000
Exact Mass
185.060742
InChI
InChI=1S/C9H11NO.ClH/c1-11-9(10)7-8-5-3-2-4-6-8;/h2-6,10H,7H2,1H3;1H
InChIKey
HYOCTNKCUZZJIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.13
TPSA
33.08

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-2.24

Drug-likeness / Medicinal Chemistry

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

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