CAS RN: 18081-89-5
BENZYL-PYRIDIN-2-YLMETHYL-AMINE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS18081-89-5
- Purity/Analytical Methods: >99.0%
18081-89-5 / 1-phenyl-N-(pyridin-2-ylmethyl)methanamine
Basic Information
CAS
18081-89-5
Multi CAS
No
Molecular Formula
C13H14N2
Molecular Weight
198.260000
Exact Mass
198.115698
SMILES
C1=CC=C(C=C1)CNCC2=CC=CC=N2
InChI
InChI=1S/C13H14N2/c1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-15-13/h1-9,14H,10-11H2
InChIKey
RRLRWANEZGPBAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.22
TPSA
24.92
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
1.8
Consensus LogP
2.09
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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