CAS RN: 7493-63-2
ALLYL ANTHRANILATE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS7493-63-2
- Purity/Analytical Methods: >99.0%
7493-63-2 / prop-2-enyl 2-aminobenzoate
Basic Information
CAS
7493-63-2
Multi CAS
No
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
InChI
InChI=1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
InChIKey
UCANFCXAKYMFGA-UHFFFAOYSA-N
Physical Properties
Boiling Point
105.00 °C. @ 2.00 mm Hg
Density
1.12
Physical Description
Allyl anthranilate is a clear golden liquid. (NTP, 1992)
Colourless to pale yellow liquid with a sharp heavy grape-like sweet odour and a green topnote
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.33
TPSA
52.32
LogP / Solubility
WLOGP
1.61
MLOGP
1.42
XLogP3
2.5
Consensus LogP
1.84
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-2.66
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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