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CAS 741698-90-8 2.Benzoic acid, 2-acetyl-4-bromo- molecular structure lightbox
CAS RN: 741698-90-8

2.Benzoic acid, 2-acetyl-4-bromo-

  • Product code: SSC-183582
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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 741698-90-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

741698-90-8 / 2-acetyl-4-bromobenzoic acid

Standard CAS: 741698-90-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
741698-90-8
Multi CAS
No
Molecular Formula
C9H7BRO3
Molecular Weight
243.050000
Exact Mass
241.957860
InChI
InChI=1S/C9H7BrO3/c1-5(11)8-4-6(10)2-3-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKey
ZWNDIRMSBLVKTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.11
TPSA
54.37

LogP / Solubility

WLOGP
2.35
MLOGP
2.07
XLogP3
1.5
Consensus LogP
1.97
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.53

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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