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CAS 1499553-66-0 2-Bromo-3-chloro-5-nitrobenzoic acid molecular structure lightbox
CAS RN: 1499553-66-0

2-Bromo-3-chloro-5-nitrobenzoic acid

  • Product code: SSC-059897
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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 1499553-66-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1499553-66-0 / 2-bromo-3-chloro-5-nitrobenzoic acid

Standard CAS: 1499553-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1499553-66-0
Multi CAS
No
Molecular Formula
C7H3BrClNO4
Molecular Weight
280.460000
Exact Mass
278.893400
SMILES
C1=C(C=C(C(=C1C(=O)O)Br)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H3BrClNO4/c8-6-4(7(11)12)1-3(10(13)14)2-5(6)9/h1-2H,(H,11,12)
InChIKey
BBPQRQJFWACLNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.77
TPSA
80.44

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-2.51

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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