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CAS 1598838-80-2 2-Iodo-5-methyl-3-nitropyridine molecular structure lightbox
CAS RN: 1598838-80-2

2-Iodo-5-methyl-3-nitropyridine

  • Product code: SSC-067870
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 5g, 10g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1598838-80-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry
5g ≥95% 2 In Stock Hong Kong Inquiry
10g ≥95% 2 In Stock Shenzhen Inquiry
1g ≥95% 1 In Stock Shenzhen Inquiry

1598838-80-2 / 2-iodo-5-methyl-3-nitropyridine

Standard CAS: 1598838-80-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1598838-80-2
Multi CAS
No
Molecular Formula
C6H5IN2O2
Molecular Weight
264.020000
Exact Mass
263.939570
SMILES
CC1=CC(=C(N=C1)I)[N+](=O)[O-]
InChI
InChI=1S/C6H5IN2O2/c1-4-2-5(9(10)11)6(7)8-3-4/h2-3H,1H3
InChIKey
MMWYUEMFUZVJGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.35
TPSA
56.03

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.08
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98

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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