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CAS 2840-29-1 3-Amino-4-bromobenzoic Acid molecular structure lightbox
CAS RN: 2840-29-1

3-Amino-4-bromobenzoic Acid

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250224 100g In stock Inquiry
Batchno.20250220 1g In stock Inquiry
Batchno.20250602 25g In stock Inquiry
Batchno.20250323 5g In stock Inquiry
  • Product code: SSC-129597
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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, 5g, 10g, 25g
  • Available purity: ≥97%
  • 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 2840-29-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry
10g ≥97% 0 Out of Stock Beijing Inquiry
25g ≥97% 0 Out of Stock Beijing Inquiry

2840-29-1 / 3-amino-4-bromobenzoic acid

Standard CAS: 2840-29-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2840-29-1
Multi CAS
No
Molecular Formula
C7H6BrNO2
Molecular Weight
216.030000
Exact Mass
214.958190
SMILES
C1=CC(=C(C=C1C(=O)O)N)Br
InChI
InChI=1S/C7H6BrNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
InChIKey
TZFJADFQEBASQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.51
TPSA
63.32

LogP / Solubility

WLOGP
1.73
MLOGP
1.52
XLogP3
1.5
Consensus LogP
1.58
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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