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CAS 61416-34-0 2-(3,4-DIMETHOXY-PHENYL)-2-OXO-ETHYL-AMMONIUM, CHLORIDE molecular structure lightbox
CAS RN: 61416-34-0

2-(3,4-DIMETHOXY-PHENYL)-2-OXO-ETHYL-AMMONIUM, CHLORIDE

  • Product code: SSC-170311
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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 61416-34-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

61416-34-0 / 2-amino-1-(3,4-dimethoxyphenyl)ethanone;hydrochloride

Standard CAS: 61416-34-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61416-34-0
Multi CAS
Yes
Molecular Formula
C10H14CLNO3
Molecular Weight
231.670000
Exact Mass
231.066221
InChI
InChI=1S/C10H13NO3.ClH/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2;/h3-5H,6,11H2,1-2H3;1H
InChIKey
ZULGIQDFVVMFMI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.18
TPSA
61.55

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1.27
Consensus LogP
1.22
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-3.23

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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