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CAS 188577-70-0 N-(4-CHLORO-PYRIDIN-2-YL)-2,2-DIMETHYL-PROPIONAMIDE molecular structure lightbox
CAS RN: 188577-70-0

N-(4-CHLORO-PYRIDIN-2-YL)-2,2-DIMETHYL-PROPIONAMIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251130 1g Out of stock 5-7 business days Inquiry
  • Product code: LINN926617
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188577-70-0 / N-(4-chloro-2-pyridinyl)-2,2-dimethylpropanamide

Standard CAS: 188577-70-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188577-70-0
Multi CAS
No
Molecular Formula
C10H13ClN2O
Molecular Weight
212.670000
Exact Mass
212.071641
SMILES
CC(C)(C)C(=O)NC1=NC=CC(=C1)Cl
InChI
InChI=1S/C10H13ClN2O/c1-10(2,3)9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)
InChIKey
HDLIWEMWMDOCHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.33
TPSA
41.99

LogP / Solubility

WLOGP
2.72
MLOGP
2.39
XLogP3
2.4
Consensus LogP
2.5
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly 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)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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