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CAS 36467-25-1 2-(BenzylMethylaMino)-3′,4′-dihydroxyacetophenone molecular structure lightbox
CAS RN: 36467-25-1

2-(BenzylMethylaMino)-3′,4′-dihydroxyacetophenone

  • Product code: SSC-143638
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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 36467-25-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

36467-25-1 / 2-[benzyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone

Standard CAS: 36467-25-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36467-25-1
Multi CAS
Yes
Molecular Formula
C16H17NO3
Molecular Weight
271.310000
Exact Mass
271.120843
InChI
InChI=1S/C16H17NO3/c1-17(10-12-5-3-2-4-6-12)11-16(20)13-7-8-14(18)15(19)9-13/h2-9,18-19H,10-11H2,1H3
InChIKey
LVERDXLUFRHUKR-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
4
H-bond donors
2
Molar refractivity
76.88
TPSA
60.77

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
2.5
Consensus LogP
2.35
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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