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CAS 1374666-31-5 Mal-PEG2-CH2CH2COOtBu molecular structure lightbox
CAS RN: 1374666-31-5

Mal-PEG2-CH2CH2COOtBu

  • Product code: SSC-047099
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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 1374666-31-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1374666-31-5 / tert-butyl 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate

Standard CAS: 1374666-31-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374666-31-5
Multi CAS
No
Molecular Formula
C15H23NO6
Molecular Weight
313.350000
Exact Mass
313.152537
SMILES
CC(C)(C)OC(=O)CCOCCOCCN1C(=O)C=CC1=O
InChI
InChI=1S/C15H23NO6/c1-15(2,3)22-14(19)6-8-20-10-11-21-9-7-16-12(17)4-5-13(16)18/h4-5H,6-11H2,1-3H3
InChIKey
XWPBPQDTQUEMBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.67
Rotatable bonds
9
H-bond acceptors
6
Molar refractivity
77.96
TPSA
82.14

LogP / Solubility

WLOGP
0.68
MLOGP
0.61
Consensus LogP
0.43
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-4.15

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
2.5

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