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 | Shanghai | Inquiry |
1151-97-9 / 2-[(2,4-dinitrophenyl)methyl]pyridine
2-[(2,4-dinitrophenyl)methyl]pyridine | Pyridine, 2-[(2,4-dinitrophenyl)methyl]- | EINECS 214-567-9
Basic Information
CAS
1151-97-9
Multi CAS
Yes
Molecular Formula
C12H9N3O4
Molecular Weight
259.220000
Exact Mass
259.059306
SMILES
C1=CC=NC(=C1)CC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O4/c16-14(17)11-5-4-9(12(8-11)15(18)19)7-10-3-1-2-6-13-10/h1-6,8H,7H2
InChIKey
KKFNJVINGIUTIH-UHFFFAOYSA-N
Synonyms
2-[(2,4-dinitrophenyl)methyl]pyridine
Pyridine, 2-[(2,4-dinitrophenyl)methyl]-
EINECS 214-567-9
Pyridine, 2-((2,4-dinitrophenyl)methyl)-
DTXSID2061569
Physical Properties
Physical Description
Light brown crystalline powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
66.79
TPSA
99.17
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
2.5
Consensus LogP
2.4
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
