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CAS 1506-55-4 Monoethyl 4-Oxoheptanedioate molecular structure lightbox
CAS RN: 1506-55-4

Monoethyl 4-Oxoheptanedioate

  • Product code: SSC-060541
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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: ≥97%
  • 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 1506-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

1506-55-4 / 7-ethoxy-4,7-dioxoheptanoic acid

Standard CAS: 1506-55-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1506-55-4
Multi CAS
No
Molecular Formula
C9H14O5
Molecular Weight
202.200000
Exact Mass
202.084124
SMILES
CCOC(=O)CCC(=O)CCC(=O)O
InChI
InChI=1S/C9H14O5/c1-2-14-9(13)6-4-7(10)3-5-8(11)12/h2-6H2,1H3,(H,11,12)
InChIKey
JYEYJELELKLPLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.74
TPSA
80.67

LogP / Solubility

WLOGP
0.76
MLOGP
0.67
XLogP3
-0.5
Consensus LogP
0.31
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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