CAS RN: 1802-20-6
3-Pentylpyridine
Product Availability
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3 package records2 with current stock1 grade group
- Product code: LINP895619
1802-20-6 / 3-pentylpyridine
Basic Information
CAS
1802-20-6
Multi CAS
No
Molecular Formula
C10H15N
Molecular Weight
149.230000
Exact Mass
149.120449
SMILES
CCCCCC1=CN=CC=C1
InChI
InChI=1S/C10H15N/c1-2-3-4-6-10-7-5-8-11-9-10/h5,7-9H,2-4,6H2,1H3
InChIKey
WPFPTAWUHHGUDQ-UHFFFAOYSA-N
Physical Properties
Boiling Point
221.00 to 223.00 °C. @ 760.00 mm Hg
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
47.47
TPSA
12.89
LogP / Solubility
WLOGP
2.81
MLOGP
2.47
XLogP3
3
Consensus LogP
2.76
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.45
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)
-1.63
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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