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CAS 109492-91-3 methyl 2-[4-(benzyloxy)phenyl]-2-methylpropanoate molecular structure lightbox
CAS RN: 109492-91-3

methyl 2-[4-(benzyloxy)phenyl]-2-methylpropanoate

  • Product code: SSC-010882
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 109492-91-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

109492-91-3 / methyl 2-methyl-2-(4-phenylmethoxyphenyl)propanoate

Methyl 2-(4-(benzyloxy)phenyl)-2-methylpropanoate | starbld0035846 | SCHEMBL4677286

Standard CAS: 109492-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109492-91-3
Multi CAS
No
Molecular Formula
C18H20O3
Molecular Weight
284.300000
Exact Mass
284.141245
SMILES
CC(C)(C1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C18H20O3/c1-18(2,17(19)20-3)15-9-11-16(12-10-15)21-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKey
BOJWWDXWKANEOD-UHFFFAOYSA-N
Synonyms
Methyl 2-(4-(benzyloxy)phenyl)-2-methylpropanoate starbld0035846 SCHEMBL4677286 DA-47903

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
82.26
TPSA
35.53

LogP / Solubility

WLOGP
3.72
MLOGP
3.28
XLogP3
4.1
Consensus LogP
3.7
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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