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CAS 1261853-80-8 2-(4-Iodo-2-nitrophenyl)acetic acid molecular structure lightbox
CAS RN: 1261853-80-8

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

  • Product code: SSC-032994
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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
  • 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 1261853-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1261853-80-8 / 2-(4-iodo-2-nitrophenyl)acetic acid

Standard CAS: 1261853-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261853-80-8
Multi CAS
No
Molecular Formula
C8H6INO4
Molecular Weight
307.040000
Exact Mass
306.934160
SMILES
C1=CC(=C(C=C1I)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C8H6INO4/c9-6-2-1-5(3-8(11)12)7(4-6)10(13)14/h1-2,4H,3H2,(H,11,12)
InChIKey
BMCBRUHKYQTDHJ-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
57.15
TPSA
80.44

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
1.9
Consensus LogP
1.78
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-3.3

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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