CAS RN: 170850-45-0
6-P-TOLYLPYRIDIN-3-YLAMINE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS170850-45-0
- Purity/Analytical Methods: >99.0%
170850-45-0 / 6-(4-methylphenyl)pyridin-3-amine
Basic Information
CAS
170850-45-0
Multi CAS
No
Molecular Formula
C12H12N2
Molecular Weight
184.240000
Exact Mass
184.100048
SMILES
CC1=CC=C(C=C1)C2=NC=C(C=C2)N
InChI
InChI=1S/C12H12N2/c1-9-2-4-10(5-3-9)12-7-6-11(13)8-14-12/h2-8H,13H2,1H3
InChIKey
XFOKQYJVMKHJPW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.82
TPSA
38.91
LogP / Solubility
WLOGP
2.64
MLOGP
2.32
XLogP3
2.2
Consensus LogP
2.39
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-1.97
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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