CAS RN: 2254573-75-4
2-(2-Chloro-5-nitrophenyl)pyridine hydrochloride
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS2254573-75-4
- Purity/Analytical Methods: >99.0%
2254573-75-4 / 2-(2-chloro-5-nitrophenyl)pyridine;hydrochloride
Basic Information
CAS
2254573-75-4
Multi CAS
No
Molecular Formula
C11H8Cl2N2O2
Molecular Weight
271.100000
Exact Mass
269.996283
SMILES
C1=CC=NC(=C1)C2=C(C=CC(=C2)[N+](=O)[O-])Cl.Cl
InChI
InChI=1S/C11H7ClN2O2.ClH/c12-10-5-4-8(14(15)16)7-9(10)11-3-1-2-6-13-11;/h1-7H;1H
InChIKey
PNXLTXPOCFTTOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.59
TPSA
56.03
LogP / Solubility
WLOGP
3.73
MLOGP
3.29
XLogP3
3.73
Consensus LogP
3.58
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly 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)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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