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CAS 2633-50-3 2-BROMO-1-(3,4-DIMETHYL-PHENYL)-ETHANONE molecular structure lightbox
CAS RN: 2633-50-3

2-BROMO-1-(3,4-DIMETHYL-PHENYL)-ETHANONE

  • Product code: SSC-123724
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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: 5g
  • 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 2633-50-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

2633-50-3 / 2-bromo-1-(3,4-dimethylphenyl)ethanone

Standard CAS: 2633-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2633-50-3
Multi CAS
No
Molecular Formula
C10H11BrO
Molecular Weight
227.100000
Exact Mass
225.999330
SMILES
CC1=C(C=C(C=C1)C(=O)CBr)C
InChI
InChI=1S/C10H11BrO/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5H,6H2,1-2H3
InChIKey
LTCYMNSEASALNB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
54.04
TPSA
17.07

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
3.7
Consensus LogP
3.04
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly 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)
-2.06

Drug-likeness / Medicinal Chemistry

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

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