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CAS 1430196-98-7 Palbociclib Impurity 59 molecular structure lightbox
CAS RN: 1430196-98-7

Palbociclib Impurity 59

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250607 100mg Out of stock Inquiry
Batchno.20260213 1g Out of stock Inquiry
Batchno.20260102 250mg Out of stock Inquiry
Batchno.20250112 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1430196-98-7
  • Purity/Analytical Methods: >99.0%
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1430196-98-7 / tert-butyl 4-(4-nitro-2-pyridinyl)piperazine-1-carboxylate

Standard CAS: 1430196-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1430196-98-7
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)17-8-6-16(7-9-17)12-10-11(18(20)21)4-5-15-12/h4-5,10H,6-9H2,1-3H3
InChIKey
RMUBAFXETVOMJC-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
1.8
Consensus LogP
1.89
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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