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CAS 1698535-33-9 Benzoic acid, 2-amino-4-bromo-3,6-difluoro- molecular structure lightbox
CAS RN: 1698535-33-9

Benzoic acid, 2-amino-4-bromo-3,6-difluoro-

  • Product code: SSC-074475
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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: 0.1g, 0.25g, 1g, 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 1698535-33-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1698535-33-9 / 2-amino-4-bromo-3,6-difluorobenzoic acid

Standard CAS: 1698535-33-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1698535-33-9
Multi CAS
No
Molecular Formula
C7H4BrF2NO2
Molecular Weight
252.010000
Exact Mass
250.939350
SMILES
C1=C(C(=C(C(=C1Br)F)N)C(=O)O)F
InChI
InChI=1S/C7H4BrF2NO2/c8-2-1-3(9)4(7(12)13)6(11)5(2)10/h1H,11H2,(H,12,13)
InChIKey
VMZKZXMOHWFESX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.43
TPSA
63.32

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
2.2
Consensus LogP
1.99
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.08
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

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

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