CAS RN: 63585-69-3
2-Methyl-3-nitropyridine hydrochloride
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS63585-69-3
- Purity/Analytical Methods: >99.0%
63585-69-3 / 2-methyl-3-nitropyridine;hydrochloride
Basic Information
CAS
63585-69-3
Multi CAS
Yes
Molecular Formula
C6H7CLN2O2
Molecular Weight
174.580000
Exact Mass
174.019605
InChI
InChI=1S/C6H6N2O2.ClH/c1-5-6(8(9)10)3-2-4-7-5;/h2-4H,1H3;1H
InChIKey
ZLRKGYBGDBXGKS-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
H-bond donors
1
Molar refractivity
42.88
TPSA
56.03
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
1.72
Consensus LogP
1.65
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately 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)
-2.56
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
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