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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
1163297-86-6 / 2-iodo-4-methyl-3-nitropyridine
2-Iodo-4-methyl-3-nitropyridine | 2-Iodo-4-methyl-3-nitro-pyridine | MFCD17168836
Basic Information
CAS
1163297-86-6
Multi CAS
No
Molecular Formula
C6H5IN2O2
Molecular Weight
264.020000
Exact Mass
263.939570
SMILES
CC1=C(C(=NC=C1)I)[N+](=O)[O-]
InChI
InChI=1S/C6H5IN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3
InChIKey
VOPBKTIXTVCOCR-UHFFFAOYSA-N
Synonyms
2-Iodo-4-methyl-3-nitropyridine
2-Iodo-4-methyl-3-nitro-pyridine
MFCD17168836
Pyridine, 2-iodo-4-methyl-3-nitro-
SCHEMBL27784083
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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