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CAS 1391052-54-2 2-AMino-3-(4-broMobenzoyl)phenyloxoacetic Acid molecular structure lightbox
CAS RN: 1391052-54-2

2-AMino-3-(4-broMobenzoyl)phenyloxoacetic Acid

  • Product code: SSC-049253
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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 1391052-54-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1391052-54-2 / sodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]-2-oxoacetate

Standard CAS: 1391052-54-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391052-54-2
Multi CAS
No
Molecular Formula
C15H9BrNNaO4
Molecular Weight
370.130000
Exact Mass
368.961260
SMILES
C1=CC(=C(C(=C1)C(=O)C(=O)[O-])N)C(=O)C2=CC=C(C=C2)Br.[Na+]
InChI
InChI=1S/C15H10BrNO4.Na/c16-9-6-4-8(5-7-9)13(18)10-2-1-3-11(12(10)17)14(19)15(20)21;/h1-7H,17H2,(H,20,21);/q;+1/p-1
InChIKey
JBHOQRLXZXDGOO-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.77
TPSA
100.29

LogP / Solubility

WLOGP
-1.8
MLOGP
-1.56
XLogP3
-1.8
Consensus LogP
-1.72
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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