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CAS 1073234-31-7 2-Benzyloxybenzyl Acetate molecular structure lightbox
CAS RN: 1073234-31-7

2-Benzyloxybenzyl Acetate

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260625 1g In stock Inquiry
Batchno.20260212 5g In stock Inquiry
  • Product code: ICTB2942
  • Purity/Analytical Methods: >98.0%(GC)
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1073234-31-7 / (2-phenylmethoxyphenyl)methyl acetate

2-Benzyloxybenzyl Acetate | (2-phenylmethoxyphenyl)methyl acetate | MFCD09038505

Standard CAS: 1073234-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1073234-31-7
Multi CAS
No
Molecular Formula
C16H16O3
Molecular Weight
256.300000
Exact Mass
256.109944
SMILES
CC(=O)OCC1=CC=CC=C1OCC2=CC=CC=C2
InChI
InChI=1S/C16H16O3/c1-13(17)18-12-15-9-5-6-10-16(15)19-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChIKey
AEQBBYFCUOIBIW-UHFFFAOYSA-N
Synonyms
2-Benzyloxybenzyl Acetate (2-phenylmethoxyphenyl)methyl acetate MFCD09038505 2-(Benzyloxy)benzyl acetate [2-(Benzyloxy)phenyl]methyl acetate

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
72.69
TPSA
35.53

LogP / Solubility

WLOGP
3.33
MLOGP
2.94
XLogP3
2.2
Consensus LogP
2.82
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
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)
-1.92

Drug-likeness / Medicinal Chemistry

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

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