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CAS 30413-54-8 2-ethynyl-4-methylpyridine(SALTDATA: FREE) molecular structure lightbox
CAS RN: 30413-54-8

2-ethynyl-4-methylpyridine(SALTDATA: FREE)

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251013 100mg In stock Shanghai Inquiry
Batchno.20260408 1g In stock Shanghai Inquiry
Batchno.20250430 250mg In stock Shanghai Inquiry
Batchno.20251209 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS30413-54-8
  • Purity/Analytical Methods: >99.0%
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30413-54-8 / 2-ethynyl-4-methylpyridine

Standard CAS: 30413-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
30413-54-8
Multi CAS
No
Molecular Formula
C8H7N
Molecular Weight
117.150000
Exact Mass
117.057849
InChI
InChI=1S/C8H7N/c1-3-8-6-7(2)4-5-9-8/h1,4-6H,2H3
InChIKey
CHNFBIGZXCEXGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.91
TPSA
12.89

LogP / Solubility

WLOGP
1.37
MLOGP
1.2
XLogP3
1.5
Consensus LogP
1.36
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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