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CAS 1401031-52-4 N-isopropyl-5-(pyridin-4-ylethynyl)picolinaMide molecular structure lightbox
CAS RN: 1401031-52-4

N-isopropyl-5-(pyridin-4-ylethynyl)picolinaMide

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6 package records6 with current stock2 grade groups
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Batchno.20260202 5mg / 10mg / 25mg Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS1401031-52-4
  • Purity/Analytical Methods: >99.0%
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1401031-52-4 / N-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide

Standard CAS: 1401031-52-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1401031-52-4
Multi CAS
No
Molecular Formula
C16H15N3O
Molecular Weight
265.310000
Exact Mass
265.121512
SMILES
CC(C)NC(=O)C1=NC=C(C=C1)C#CC2=CC=NC=C2
InChI
InChI=1S/C16H15N3O/c1-12(2)19-16(20)15-6-5-14(11-18-15)4-3-13-7-9-17-10-8-13/h5-12H,1-2H3,(H,19,20)
InChIKey
STAFRSGTRKNXHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.06
TPSA
54.88

LogP / Solubility

WLOGP
2.01
MLOGP
1.78
XLogP3
2.2
Consensus LogP
2
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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