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CAS 13278-39-2 2-(3-BROMO-PHENYLAMINO)-BENZOIC ACID molecular structure lightbox
CAS RN: 13278-39-2

2-(3-BROMO-PHENYLAMINO)-BENZOIC ACID

  • Product code: SSC-039552
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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 13278-39-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

13278-39-2 / 2-(3-bromoanilino)benzoic acid

Standard CAS: 13278-39-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13278-39-2
Multi CAS
No
Molecular Formula
C13H10BrNO2
Molecular Weight
292.130000
Exact Mass
290.989490
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=CC(=CC=C2)Br
InChI
InChI=1S/C13H10BrNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)
InChIKey
IRGQJNUPNQPHQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.83
TPSA
49.33

LogP / Solubility

WLOGP
3.89
MLOGP
3.44
XLogP3
5.6
Consensus LogP
4.31
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74

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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