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CAS 539-32-2 3-Butylpyridine molecular structure lightbox
CAS RN: 539-32-2

3-Butylpyridine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260116 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTB1193
  • Purity/Analytical Methods: >99.0%(GC)
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539-32-2 / 3-butylpyridine

Standard CAS: 539-32-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
539-32-2
Multi CAS
No
Molecular Formula
C9H13N
Molecular Weight
135.210000
Exact Mass
135.104799
InChI
InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3
InChIKey
QSNMFWFDOFQASV-UHFFFAOYSA-N

Physical Properties

Boiling Point
80.00 to 81.00 °C. @ 8.00 mm Hg
Physical Description
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
42.85
TPSA
12.89

LogP / Solubility

WLOGP
2.42
MLOGP
2.13
XLogP3
2.5
Consensus LogP
2.35
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately 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)
-1.82

Drug-likeness / Medicinal Chemistry

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

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