CAS RN: 63449-68-3
2-AMINOBENZOIC ACID NAPHTHALEN-2-YL ESTER
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: starshine_CAS63449-68-3
- Purity/Analytical Methods: >99.0%
63449-68-3 / naphthalen-2-yl 2-aminobenzoate
Basic Information
CAS
63449-68-3
Multi CAS
No
Molecular Formula
C17H13NO2
Molecular Weight
263.290000
Exact Mass
263.094629
InChI
InChI=1S/C17H13NO2/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,18H2
InChIKey
YJFCKXVXEKHSEC-UHFFFAOYSA-N
Physical Properties
Melting Point
118 °C
Boiling Point
340.00 °C. @ 760.00 mm Hg
Density
1.300-1.308
Physical Description
Solid
Colourless to pale straw Coloured liquid; Mild floral aroma
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.76
TPSA
52.32
LogP / Solubility
WLOGP
3.64
MLOGP
3.21
XLogP3
4.5
Consensus LogP
3.78
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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