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CAS 66949-40-4 2-(2-bromo-4-nitrophenyl)acetic acid molecular structure lightbox
CAS RN: 66949-40-4

2-(2-bromo-4-nitrophenyl)acetic acid

  • Product code: SSC-176605
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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: 0.25g, 1g
  • Available purity: ≥98%
  • 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 66949-40-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥98% 0 Out of Stock Beijing Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

66949-40-4 / 2-(2-bromo-4-nitrophenyl)acetic acid

Standard CAS: 66949-40-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66949-40-4
Multi CAS
No
Molecular Formula
BC8H6O4Rn
Molecular Weight
260.040000
Exact Mass
258.948020
InChI
InChI=1S/C8H6BrNO4/c9-7-4-6(10(13)14)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
InChIKey
SWLSHEHNEIUTLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.14
TPSA
80.44

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.9

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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