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CAS 13664-98-7 2,2-Dibromo-4′-methylacetophenone molecular structure lightbox
CAS RN: 13664-98-7

2,2-Dibromo-4′-methylacetophenone

  • Product code: SSC-045673
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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 13664-98-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

13664-98-7 / 2,2-dibromo-1-(4-methylphenyl)ethanone

Standard CAS: 13664-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13664-98-7
Multi CAS
No
Molecular Formula
C9H8Br2O
Molecular Weight
291.970000
Exact Mass
291.892140
SMILES
CC1=CC=C(C=C1)C(=O)C(Br)Br
InChI
InChI=1S/C9H8Br2O/c1-6-2-4-7(5-3-6)8(12)9(10)11/h2-5,9H,1H3
InChIKey
VBOWXHAZNGCXAV-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
1
Molar refractivity
57.15
TPSA
17.07

LogP / Solubility

WLOGP
3.29
MLOGP
2.91
XLogP3
3.8
Consensus LogP
3.33
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
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)
-2.16

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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