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CAS 51490-01-8 2-Bromo-1-(3,4,5-trimethoxy-phenyl)-ethanone molecular structure lightbox
CAS RN: 51490-01-8

2-Bromo-1-(3,4,5-trimethoxy-phenyl)-ethanone

  • Product code: SSC-158347
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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 51490-01-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

51490-01-8 / 2-bromo-1-(3,4,5-trimethoxyphenyl)ethanone

Standard CAS: 51490-01-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51490-01-8
Multi CAS
No
Molecular Formula
C11H13BRO4
Molecular Weight
289.120000
Exact Mass
287.999720
InChI
InChI=1S/C11H13BrO4/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3/h4-5H,6H2,1-3H3
InChIKey
CIYTXNZZTOVXKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
64.22
TPSA
44.76

LogP / Solubility

WLOGP
2.29
MLOGP
2.03
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-2.86

Drug-likeness / Medicinal Chemistry

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

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