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CAS 1260791-09-0 (4-Iodo-2-nitro-phenyl)-methyl-amine molecular structure lightbox
CAS RN: 1260791-09-0

(4-Iodo-2-nitro-phenyl)-methyl-amine

  • Product code: SSC-032084
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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 1260791-09-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1260791-09-0 / 4-iodo-N-methyl-2-nitroaniline

Standard CAS: 1260791-09-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260791-09-0
Multi CAS
No
Molecular Formula
C7H7IN2O2
Molecular Weight
278.050000
Exact Mass
277.955230
SMILES
CNC1=C(C=C(C=C1)I)[N+](=O)[O-]
InChI
InChI=1S/C7H7IN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3
InChIKey
FZMBFXLLXQGQIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.36
TPSA
55.17

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
2.8
Consensus LogP
2.34
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.82

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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