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CAS 102-17-0 ANISYL PHENYLACETATE molecular structure lightbox
CAS RN: 102-17-0

ANISYL PHENYLACETATE

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  • Product code: starshine_CAS102-17-0
  • Purity/Analytical Methods: >99.0%
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102-17-0 / (4-methoxyphenyl)methyl 2-phenylacetate

4-Methoxybenzyl phenylacetate | Anisyl phenylacetate | Benzeneacetic acid, (4-methoxyphenyl)methyl ester

Standard CAS: 102-17-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
102-17-0
Multi CAS
Yes
Molecular Formula
C16H16O3
Molecular Weight
256.300000
Exact Mass
256.109944
SMILES
COC1=CC=C(C=C1)COC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKey
VCYWCSZLXMMLLE-UHFFFAOYSA-N
Synonyms
4-Methoxybenzyl phenylacetate Anisyl phenylacetate Benzeneacetic acid, (4-methoxyphenyl)methyl ester (4-methoxyphenyl)methyl 2-phenylacetate p-Methoxybenzyl phenylacetate

Physical Properties

Boiling Point
370.00 °C. @ 760.00 mm Hg
Density
1.125-1.133
Physical Description
colourless oily liquid with a faint, honey-like, balsamic-rosy odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
72.94
TPSA
35.53

LogP / Solubility

WLOGP
2.98
MLOGP
2.63
XLogP3
3
Consensus LogP
2.87
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.4
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 90 of 90 companies. For more detailed information, please visit ECHA C&L website.

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