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CAS 2159-40-2 2(4-BROMOBENZOYL)BENZOIC ACID molecular structure lightbox
CAS RN: 2159-40-2

2(4-BROMOBENZOYL)BENZOIC ACID

  • Product code: SSC-103478
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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 2159-40-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

2159-40-2 / 2-(4-bromobenzoyl)benzoic acid

Standard CAS: 2159-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2159-40-2
Multi CAS
No
Molecular Formula
C14H9BrO3
Molecular Weight
305.120000
Exact Mass
303.973510
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C14H9BrO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
InChIKey
NONNFIAFWRSPPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.98
TPSA
54.37

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
3.2
Consensus LogP
3.19
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

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

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