CAS RN: 18368-71-3
4-Methyl-2-nitropyridine
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS18368-71-3
- Purity/Analytical Methods: >99.0%
18368-71-3 / 4-methyl-2-nitropyridine
Basic Information
CAS
18368-71-3
Multi CAS
No
Molecular Formula
C6H6N2O2
Molecular Weight
138.120000
Exact Mass
138.042927
SMILES
CC1=CC(=NC=C1)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O2/c1-5-2-3-7-6(4-5)8(9)10/h2-4H,1H3
InChIKey
VGENLLAEDBMNSC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
35.63
TPSA
56.03
LogP / Solubility
WLOGP
1.3
MLOGP
1.14
XLogP3
1.1
Consensus LogP
1.18
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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