CAS RN: 2222404-53-5
Palbociclib Impurity 61
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2222404-53-5
- Purity/Analytical Methods: >99.0%
2222404-53-5 / tert-butyl 4-(6-nitro-2-pyridinyl)piperazine-1-carboxylate
Basic Information
CAS
2222404-53-5
Multi CAS
No
Molecular Formula
C14H20N4O4
Molecular Weight
308.330000
Exact Mass
308.148455
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-9-7-16(8-10-17)11-5-4-6-12(15-11)18(20)21/h4-6H,7-10H2,1-3H3
InChIKey
IHURYSLZVHNTER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
80.91
TPSA
88.81
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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