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CAS 147593-90-6 Acetic acid, (3-forMylphenoxy)-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 147593-90-6

Acetic acid, (3-forMylphenoxy)-, 1,1-diMethylethyl ester

  • Product code: SSC-058167
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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 147593-90-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

147593-90-6 / tert-butyl 2-(3-formylphenoxy)acetate

Standard CAS: 147593-90-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147593-90-6
Multi CAS
No
Molecular Formula
C13H16O4
Molecular Weight
236.260000
Exact Mass
236.104859
SMILES
CC(C)(C)OC(=O)COC1=CC=CC(=C1)C=O
InChI
InChI=1S/C13H16O4/c1-13(2,3)17-12(15)9-16-11-6-4-5-10(7-11)8-14/h4-8H,9H2,1-3H3
InChIKey
IOHGZBLANANFDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
63.17
TPSA
52.6

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
2.3
Consensus LogP
2.16
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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