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CAS 885279-96-9 2-(3-METHOXY-BENZYL)-3-OXO-HEXANOIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 885279-96-9

2-(3-METHOXY-BENZYL)-3-OXO-HEXANOIC ACID ETHYL ESTER

  • Product code: SSC-199428
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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: 5g
  • 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 885279-96-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

885279-96-9 / ethyl 2-[(3-methoxyphenyl)methyl]-3-oxohexanoate

Standard CAS: 885279-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885279-96-9
Multi CAS
No
Molecular Formula
C16H22O4
Molecular Weight
278.340000
Exact Mass
278.151809
InChI
InChI=1S/C16H22O4/c1-4-7-15(17)14(16(18)20-5-2)11-12-8-6-9-13(10-12)19-3/h6,8-10,14H,4-5,7,11H2,1-3H3
InChIKey
SRCCKFZPOLVTMF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
76.74
TPSA
52.6

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
3.1
Consensus LogP
2.78
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly 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)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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