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CAS 1513119-35-1 2-Amino-6-bromo-3-chloro-5-fluorobenzoic acid molecular structure lightbox
CAS RN: 1513119-35-1

2-Amino-6-bromo-3-chloro-5-fluorobenzoic acid

  • Product code: SSC-061180
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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: ＞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 1513119-35-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1513119-35-1 / 2-amino-6-bromo-3-chloro-5-fluorobenzoic acid

Standard CAS: 1513119-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1513119-35-1
Multi CAS
No
Molecular Formula
C7H4BrClFNO2
Molecular Weight
268.470000
Exact Mass
266.909800
SMILES
C1=C(C(=C(C(=C1Cl)N)C(=O)O)Br)F
InChI
InChI=1S/C7H4BrClFNO2/c8-5-3(10)1-2(9)6(11)4(5)7(12)13/h1H,11H2,(H,12,13)
InChIKey
WRCZGYIVEVFSBI-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
50.48
TPSA
63.32

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
2.7
Consensus LogP
2.48
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.57

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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