CAS RN: 58498-12-7
2-(4-AMINOBENZYL)PYRIDINE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS58498-12-7
- Purity/Analytical Methods: >99.0%
58498-12-7 / 4-(pyridin-2-ylmethyl)aniline
Basic Information
CAS
58498-12-7
Multi CAS
Yes
Molecular Formula
C12H12N2
Molecular Weight
184.240000
Exact Mass
184.100048
InChI
InChI=1S/C12H12N2/c13-11-6-4-10(5-7-11)9-12-3-1-2-8-14-12/h1-8H,9,13H2
InChIKey
UTLDQPSPINRRLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.9
TPSA
38.91
LogP / Solubility
WLOGP
2.25
MLOGP
1.98
XLogP3
2.1
Consensus LogP
2.11
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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